2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid

C22H24N2O6 — CID 3829688

IUPAC2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCCCCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C22H24N2O6/c25-19(15-9-3-5-11-17(15)21(27)28)23-13-7-1-2-8-14-24-20(26)16-10-4-6-12-18(16)22(29)30/h3-6,9-12H,1-2,7-8,13-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyYZHDSARBKQQNHN-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.80
Rot. Bonds11

About 2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid

2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid (PubChem CID 3829688) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
PubChem CID3829688
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCCCCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C22H24N2O6/c25-19(15-9-3-5-11-17(15)21(27)28)23-13-7-1-2-8-14-24-20(26)16-10-4-6-12-18(16)22(29)30/h3-6,9-12H,1-2,7-8,13-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyYZHDSARBKQQNHN-UHFFFAOYSA-N
XLogP2.80
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-(4-methylsulfanylbutylcarbamoyl)benzoic acid
CID 113487285
sodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate
CID 87060906
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide
CID 139952452
1-N,2-N-bis(4-aminobutyl)benzene-1,2-dicarboxamide
CID 171064318
2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid
CID 60933200
N-[11-(naphthalene-1-carbonylamino)undecyl]naphthalene-1-carboxamide
CID 137492009
2-(trimethylsilylmethylcarbamoyl)benzoic acid
CID 59089159
2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid
CID 113083346
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid?
The IUPAC name of 2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid (CID 3829688) is 2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NCCCCCCNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid?
The InChIKey is YZHDSARBKQQNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c25-19(15-9-3-5-11-17(15)21(27)28)23-13-7-1-2-8-14-24-20(26)16-10-4-6-12-18(16)22(29)30/h3-6,9-12H,1-2,7-8,13-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30).
What are the key properties of 2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid?
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid has a molecular weight of 412.44 g/mol, XLogP of 2.80, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid is sourced from PubChem (CID 3829688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).