2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid

C18H24N2O5 — CID 119062464

IUPAC2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)c1ccc(CN2CCCCCC2)cc1)C(=O)O
InChIInChI=1S/C18H24N2O5/c21-16(22)11-15(18(24)25)19-17(23)14-7-5-13(6-8-14)12-20-9-3-1-2-4-10-20/h5-8,15H,1-4,9-12H2,(H,19,23)(H,21,22)(H,24,25)
InChIKeyKGRUKCLWJRIXSW-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.72
Rot. Bonds7

About 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid

2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid (PubChem CID 119062464) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid
PubChem CID119062464
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)c1ccc(CN2CCCCCC2)cc1)C(=O)O
InChIInChI=1S/C18H24N2O5/c21-16(22)11-15(18(24)25)19-17(23)14-7-5-13(6-8-14)12-20-9-3-1-2-4-10-20/h5-8,15H,1-4,9-12H2,(H,19,23)(H,21,22)(H,24,25)
InChIKeyKGRUKCLWJRIXSW-UHFFFAOYSA-N
XLogP1.72
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylbutan-2-yl)-4-(piperidin-1-ylmethyl)benzamide
CID 133249904
N-[(2S)-4-phenylbutan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 41453775
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide
CID 59697153
N-[[4-(hydroxymethyl)phenyl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 131952254
N-cyclopropyl-4-(piperidin-1-ylmethyl)benzamide
CID 17407709
4-(azepan-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94024816
4-(azepan-1-ylmethyl)-N-propylbenzamide
CID 43924202
4-(azepan-1-ylmethyl)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]benzamide
CID 94014120
N-[1-(2,4-dimethylphenyl)propyl]-4-(piperidin-1-ylmethyl)benzamide
CID 46766789
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 25493079
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid?
The IUPAC name of 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid (CID 119062464) is 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid is O=C(O)CC(NC(=O)c1ccc(CN2CCCCCC2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid?
The InChIKey is KGRUKCLWJRIXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c21-16(22)11-15(18(24)25)19-17(23)14-7-5-13(6-8-14)12-20-9-3-1-2-4-10-20/h5-8,15H,1-4,9-12H2,(H,19,23)(H,21,22)(H,24,25).
What are the key properties of 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid?
2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid has a molecular weight of 348.40 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid is sourced from PubChem (CID 119062464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).