2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid

C16H22N2O3 — CID 81313103

IUPAC2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid
SMILESNC1CCC(C(=O)NCc2ccccc2CC(=O)O)CC1
InChIInChI=1S/C16H22N2O3/c17-14-7-5-11(6-8-14)16(21)18-10-13-4-2-1-3-12(13)9-15(19)20/h1-4,11,14H,5-10,17H2,(H,18,21)(H,19,20)
InChIKeyLKAYQKNGPNUHTL-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.45
Rot. Bonds5

About 2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid

2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid (PubChem CID 81313103) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid
PubChem CID81313103
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid
SMILESNC1CCC(C(=O)NCc2ccccc2CC(=O)O)CC1
InChIInChI=1S/C16H22N2O3/c17-14-7-5-11(6-8-14)16(21)18-10-13-4-2-1-3-12(13)9-15(19)20/h1-4,11,14H,5-10,17H2,(H,18,21)(H,19,20)
InChIKeyLKAYQKNGPNUHTL-UHFFFAOYSA-N
XLogP1.45
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(aminomethyl)phenyl]methyl]cyclopropanecarboxamide
CID 62952159
N-[[2-(hydroxymethyl)phenyl]methyl]cyclopropanecarboxamide
CID 110902492
3-amino-N-[[2-[(dimethylamino)methyl]phenyl]methyl]cyclopentane-1-carboxamide
CID 66010662
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
3-amino-N-[(2-chlorophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119673508
2-[2-[[[(3R)-piperidine-3-carbonyl]amino]methyl]phenyl]acetic acid
CID 81317773
4-(aminomethyl)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 79526884
N-[(2-hydroxyphenyl)methyl]cyclopentanecarboxamide
CID 110470991
3-amino-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 66010679
3-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide
CID 119901656
3-amino-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119705493
3-[(2-hydroxyphenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103551256

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid (CID 81313103) is 2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid is NC1CCC(C(=O)NCc2ccccc2CC(=O)O)CC1.
What is the InChIKey of 2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid?
The InChIKey is LKAYQKNGPNUHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-14-7-5-11(6-8-14)16(21)18-10-13-4-2-1-3-12(13)9-15(19)20/h1-4,11,14H,5-10,17H2,(H,18,21)(H,19,20).
What are the key properties of 2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid?
2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 81313103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).