3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate

C29H38N4O10 — CID 87793429

IUPAC3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate
SMILESCCCN(CCC)C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.CCCN(CCC)C(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O5.C14H18N2O5/c1-4-6-16(7-5-2)14(18)11-8-12(15(19)22-3)10-13(9-11)17(20)21;1-3-5-15(6-4-2)13(17)10-7-11(14(18)19)9-12(8-10)16(20)21/h8-10H,4-7H2,1-3H3;7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyUIOWJEAWYFIWFI-UHFFFAOYSA-N
MW602.64 g/mol
LogP5.20
Rot. Bonds14

About 3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate

3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate (PubChem CID 87793429) has the molecular formula C29H38N4O10 and a molecular weight of 602.64 g/mol. Its IUPAC name is 3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate.

Molecular Properties

Compound Name3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate
PubChem CID87793429
Molecular FormulaC29H38N4O10
Molecular Weight602.64 g/mol
Exact Mass602.26
IUPAC Name3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate
SMILESCCCN(CCC)C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.CCCN(CCC)C(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O5.C14H18N2O5/c1-4-6-16(7-5-2)14(18)11-8-12(15(19)22-3)10-13(9-11)17(20)21;1-3-5-15(6-4-2)13(17)10-7-11(14(18)19)9-12(8-10)16(20)21/h8-10H,4-7H2,1-3H3;7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyUIOWJEAWYFIWFI-UHFFFAOYSA-N
XLogP5.20
TPSA190.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate
CID 27773093
3-amino-N-ethyl-5-nitro-N-propylbenzamide
CID 143923071
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate
CID 38681937
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid
CID 161304208
3-(dipropylcarbamoyl)-5-formamidobenzoic acid
CID 87977943
methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate
CID 27447823
1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 2429676
methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid
CID 161316343
methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 26555341

Frequently Asked Questions

What is the IUPAC name of 3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate?
The IUPAC name of 3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate (CID 87793429) is 3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate.
What is the SMILES notation for 3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate?
The canonical SMILES for 3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate is CCCN(CCC)C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.CCCN(CCC)C(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate?
The InChIKey is UIOWJEAWYFIWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5.C14H18N2O5/c1-4-6-16(7-5-2)14(18)11-8-12(15(19)22-3)10-13(9-11)17(20)21;1-3-5-15(6-4-2)13(17)10-7-11(14(18)19)9-12(8-10)16(20)21/h8-10H,4-7H2,1-3H3;7-9H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate?
3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate has a molecular weight of 602.64 g/mol, XLogP of 5.20, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate is sourced from PubChem (CID 87793429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).