2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[8-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;4-iodo-2-(methylamino)-N-propylbenzamide;8-iodo-1-methyl-4-propyl-3H-1,4-benzodiazepine-2,5-dione;1-methyl-2,5-dioxo-4-propyl-3H-1,4-benzodiazepine-8-carboxylic acid

C84H92I5N15O18 — CID 158107808

About 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[8-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;4-iodo-2-(methylamino)-N-propylbenzamide;8-iodo-1-methyl-4-propyl-3H-1,4-benzodiazepine-2,5-dione;1-methyl-2,5-dioxo-4-propyl-3H-1,4-benzodiazepine-8-carboxylic acid

2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[8-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;4-iodo-2-(methylamino)-N-propylbenzamide;8-iodo-1-methyl-4-propyl-3H-1,4-benzodiazepine-2,5-dione;1-methyl-2,5-dioxo-4-propyl-3H-1,4-benzodiazepine-8-carboxylic acid (PubChem CID 158107808) has the molecular formula C84H92I5N15O18 and a molecular weight of 2234.27 g/mol. Its IUPAC name is 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[8-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;4-iodo-2-(methylamino)-N-propylbenzamide;8-iodo-1-methyl-4-propyl-3H-1,4-benzodiazepine-2,5-dione;1-methyl-2,5-dioxo-4-propyl-3H-1,4-benzodiazepine-8-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[8-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;4-iodo-2-(methylamino)-N-propylbenzamide;8-iodo-1-methyl-4-propyl-3H-1,4-benzodiazepine-2,5-dione;1-methyl-2,5-dioxo-4-propyl-3H-1,4-benzodiazepine-8-carboxylic acid
• PubChem CID: 158107808
• Molecular Formula: C84H92I5N15O18
• Molecular Weight: 2234.27 g/mol
• Exact Mass: 2233.20
• IUPAC Name: 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[8-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;4-iodo-2-(methylamino)-N-propylbenzamide;8-iodo-1-methyl-4-propyl-3H-1,4-benzodiazepine-2,5-dione;1-methyl-2,5-dioxo-4-propyl-3H-1,4-benzodiazepine-8-carboxylic acid
• SMILES: CCCN1CC(=O)N(C)c2cc(C(=O)O)ccc2C1=O.CCCN1CC(=O)N(C)c2cc(I)ccc2C1=O.CCCNC(=O)c1ccc(I)cc1N.CCCNC(=O)c1ccc(I)cc1NC.CN(Cc1cccc(N)n1)C(=O)c1ccc2c(c1)N(C)C(=O)CN(CCC(=O)O)C2=O.Nc1cc(I)ccc1C(=O)O.O=c1[nH]c2cc(I)ccc2c(=O)o1
• InChI: InChI=1S/C21H23N5O5.C14H16N2O4.C13H15IN2O2.C11H15IN2O.C10H13IN2O.C8H4INO3.C7H6INO2/c1-24(11-14-4-3-5-17(22)23-14)20(30)13-6-7-15-16(10-13)25(2)18(27)12-26(21(15)31)9-8-19(28)29;1-3-6-16-8-12(17)15(2)11-7-9(14(19)20)4-5-10(11)13(16)18;1-3-6-16-8-12(17)15(2)11-7-9(14)4-5-10(11)13(16)18;1-3-6-14-11(15)9-5-4-8(12)7-10(9)13-2;1-2-5-13-10(14)8-4-3-7(11)6-9(8)12;9-4-1-2-5-6(3-4)10-8(12)13-7(5)11;8-4-1-2-5(7(10)11)6(9)3-4/h3-7,10H,8-9,11-12H2,1-2H3,(H2,22,23)(H,28,29);4-5,7H,3,6,8H2,1-2H3,(H,19,20);4-5,7H,3,6,8H2,1-2H3;4-5,7,13H,3,6H2,1-2H3,(H,14,15);3-4,6H,2,5,12H2,1H3,(H,13,14);1-3H,(H,10,12);1-3H,9H2,(H,10,11)
• InChIKey: FQBBIDUBJOUGMR-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 478.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2234.27
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[8-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;4-iodo-2-(methylamino)-N-propylbenzamide;8-iodo-1-methyl-4-propyl-3H-1,4-benzodiazepine-2,5-dione;1-methyl-2,5-dioxo-4-propyl-3H-1,4-benzodiazepine-8-carboxylic acid?

The IUPAC name of 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[8-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;4-iodo-2-(methylamino)-N-propylbenzamide;8-iodo-1-methyl-4-propyl-3H-1,4-benzodiazepine-2,5-dione;1-methyl-2,5-dioxo-4-propyl-3H-1,4-benzodiazepine-8-carboxylic acid (CID 158107808) is 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[8-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;4-iodo-2-(methylamino)-N-propylbenzamide;8-iodo-1-methyl-4-propyl-3H-1,4-benzodiazepine-2,5-dione;1-methyl-2,5-dioxo-4-propyl-3H-1,4-benzodiazepine-8-carboxylic acid.

What is the SMILES notation for 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[8-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;4-iodo-2-(methylamino)-N-propylbenzamide;8-iodo-1-methyl-4-propyl-3H-1,4-benzodiazepine-2,5-dione;1-methyl-2,5-dioxo-4-propyl-3H-1,4-benzodiazepine-8-carboxylic acid?

The canonical SMILES for 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[8-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;4-iodo-2-(methylamino)-N-propylbenzamide;8-iodo-1-methyl-4-propyl-3H-1,4-benzodiazepine-2,5-dione;1-methyl-2,5-dioxo-4-propyl-3H-1,4-benzodiazepine-8-carboxylic acid is CCCN1CC(=O)N(C)c2cc(C(=O)O)ccc2C1=O.CCCN1CC(=O)N(C)c2cc(I)ccc2C1=O.CCCNC(=O)c1ccc(I)cc1N.CCCNC(=O)c1ccc(I)cc1NC.CN(Cc1cccc(N)n1)C(=O)c1ccc2c(c1)N(C)C(=O)CN(CCC(=O)O)C2=O.Nc1cc(I)ccc1C(=O)O.O=c1[nH]c2cc(I)ccc2c(=O)o1.

What is the InChIKey of 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[8-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;4-iodo-2-(methylamino)-N-propylbenzamide;8-iodo-1-methyl-4-propyl-3H-1,4-benzodiazepine-2,5-dione;1-methyl-2,5-dioxo-4-propyl-3H-1,4-benzodiazepine-8-carboxylic acid?

The InChIKey is FQBBIDUBJOUGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5.C14H16N2O4.C13H15IN2O2.C11H15IN2O.C10H13IN2O.C8H4INO3.C7H6INO2/c1-24(11-14-4-3-5-17(22)23-14)20(30)13-6-7-15-16(10-13)25(2)18(27)12-26(21(15)31)9-8-19(28)29;1-3-6-16-8-12(17)15(2)11-7-9(14(19)20)4-5-10(11)13(16)18;1-3-6-16-8-12(17)15(2)11-7-9(14)4-5-10(11)13(16)18;1-3-6-14-11(15)9-5-4-8(12)7-10(9)13-2;1-2-5-13-10(14)8-4-3-7(11)6-9(8)12;9-4-1-2-5-6(3-4)10-8(12)13-7(5)11;8-4-1-2-5(7(10)11)6(9)3-4/h3-7,10H,8-9,11-12H2,1-2H3,(H2,22,23)(H,28,29);4-5,7H,3,6,8H2,1-2H3,(H,19,20);4-5,7H,3,6,8H2,1-2H3;4-5,7,13H,3,6H2,1-2H3,(H,14,15);3-4,6H,2,5,12H2,1H3,(H,13,14);1-3H,(H,10,12);1-3H,9H2,(H,10,11).

What are the key properties of 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[8-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;4-iodo-2-(methylamino)-N-propylbenzamide;8-iodo-1-methyl-4-propyl-3H-1,4-benzodiazepine-2,5-dione;1-methyl-2,5-dioxo-4-propyl-3H-1,4-benzodiazepine-8-carboxylic acid?

2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[8-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;4-iodo-2-(methylamino)-N-propylbenzamide;8-iodo-1-methyl-4-propyl-3H-1,4-benzodiazepine-2,5-dione;1-methyl-2,5-dioxo-4-propyl-3H-1,4-benzodiazepine-8-carboxylic acid has a molecular weight of 2234.27 g/mol, XLogP of 11.31, 19 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[8-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;4-iodo-2-(methylamino)-N-propylbenzamide;8-iodo-1-methyl-4-propyl-3H-1,4-benzodiazepine-2,5-dione;1-methyl-2,5-dioxo-4-propyl-3H-1,4-benzodiazepine-8-carboxylic acid is sourced from PubChem (CID 158107808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).