2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid

C18H18N4O5 — CID 21191398

IUPAC2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2ccc(CCC(=O)O)c(C(=O)O)c2)c1
InChIInChI=1S/C18H18N4O5/c19-18(20)22-12-3-1-2-11(8-12)16(25)21-13-6-4-10(5-7-15(23)24)14(9-13)17(26)27/h1-4,6,8-9H,5,7H2,(H,21,25)(H,23,24)(H,26,27)(H4,19,20,22)
InChIKeyNLVWPFIXZGHVFL-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.56
Rot. Bonds7

About 2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid

2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid (PubChem CID 21191398) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid
PubChem CID21191398
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2ccc(CCC(=O)O)c(C(=O)O)c2)c1
InChIInChI=1S/C18H18N4O5/c19-18(20)22-12-3-1-2-11(8-12)16(25)21-13-6-4-10(5-7-15(23)24)14(9-13)17(26)27/h1-4,6,8-9H,5,7H2,(H,21,25)(H,23,24)(H,26,27)(H4,19,20,22)
InChIKeyNLVWPFIXZGHVFL-UHFFFAOYSA-N
XLogP1.56
TPSA168.10 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Naptalam
CID 8594
Tamibarotene
CID 108143
Phthalanilic acid
CID 78458
3'-Methylphthalanilic acid
CID 6821
3-Acetamidobenzoic acid
CID 48847
Bcx-140
CID 446323
Kartogenin
CID 2826191
2-(((2,3-Dimethylphenyl)amino)carbonyl)benzoic acid
CID 98770
2-((2-((2-Carboxybenzoyl)amino)anilino)carbonyl)benzoic acid
CID 1011264
N-(3,4-Xylyl)phthalamic acid
CID 295107
3-(Phenylamino)benzoic acid
CID 12850341
2-((2-(Aminocarbonyl)anilino)carbonyl)benzoic acid
CID 318129

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid?
The IUPAC name of 2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid (CID 21191398) is 2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid is NC(N)=Nc1cccc(C(=O)Nc2ccc(CCC(=O)O)c(C(=O)O)c2)c1.
What is the InChIKey of 2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid?
The InChIKey is NLVWPFIXZGHVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c19-18(20)22-12-3-1-2-11(8-12)16(25)21-13-6-4-10(5-7-15(23)24)14(9-13)17(26)27/h1-4,6,8-9H,5,7H2,(H,21,25)(H,23,24)(H,26,27)(H4,19,20,22).
What are the key properties of 2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid?
2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid has a molecular weight of 370.37 g/mol, XLogP of 1.56, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethyl)-5-[[3-(diaminomethylideneamino)benzoyl]amino]benzoic acid is sourced from PubChem (CID 21191398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).