4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid

C17H22N2O4 — CID 45423811

IUPAC4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid
SMILESO=C(CNC(=O)C1CCCCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22N2O4/c20-15(11-19-16(21)13-4-2-1-3-5-13)18-10-12-6-8-14(9-7-12)17(22)23/h6-9,13H,1-5,10-11H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyAGDGEFBAPNYBDQ-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.70
Rot. Bonds6

About 4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid

4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid (PubChem CID 45423811) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid
PubChem CID45423811
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid
SMILESO=C(CNC(=O)C1CCCCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22N2O4/c20-15(11-19-16(21)13-4-2-1-3-5-13)18-10-12-6-8-14(9-7-12)17(22)23/h6-9,13H,1-5,10-11H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyAGDGEFBAPNYBDQ-UHFFFAOYSA-N
XLogP1.70
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 47057603
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopentanecarboxamide
CID 18119554
4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
CID 122020332
N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide
CID 65018764
N-[2-oxo-2-[(4-piperidin-1-ylsulfonylphenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 55634285
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 27658957
N-benzylcyclopentanecarboxamide
CID 835634
4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
CID 113265035
N-[4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]phenyl]furan-2-carboxamide
CID 24620669
4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
CID 119165577
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
N-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925439

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid (CID 45423811) is 4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid is O=C(CNC(=O)C1CCCCC1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid?
The InChIKey is AGDGEFBAPNYBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-15(11-19-16(21)13-4-2-1-3-5-13)18-10-12-6-8-14(9-7-12)17(22)23/h6-9,13H,1-5,10-11H2,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid?
4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45423811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).