3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid

C19H28N2O3 — CID 167940625

IUPAC3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
SMILESCCNCC1CCC(C(=O)Nc2cccc(CCC(=O)O)c2)CC1
InChIInChI=1S/C19H28N2O3/c1-2-20-13-15-6-9-16(10-7-15)19(24)21-17-5-3-4-14(12-17)8-11-18(22)23/h3-5,12,15-16,20H,2,6-11,13H2,1H3,(H,21,24)(H,22,23)
InChIKeyUSCZPPVCKWFMMX-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.06
Rot. Bonds8

About 3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid

3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid (PubChem CID 167940625) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
PubChem CID167940625
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
SMILESCCNCC1CCC(C(=O)Nc2cccc(CCC(=O)O)c2)CC1
InChIInChI=1S/C19H28N2O3/c1-2-20-13-15-6-9-16(10-7-15)19(24)21-17-5-3-4-14(12-17)8-11-18(22)23/h3-5,12,15-16,20H,2,6-11,13H2,1H3,(H,21,24)(H,22,23)
InChIKeyUSCZPPVCKWFMMX-UHFFFAOYSA-N
XLogP3.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]propanoic acid
CID 115339894
3-[3-(piperidine-4-carbonylamino)phenyl]propanoic acid
CID 115339856
3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid
CID 115339348
N-[3-(ethylaminomethyl)phenyl]oxane-4-carboxamide
CID 43601115
N-[3-[3-(ethylamino)propanoylamino]phenyl]cyclopropanecarboxamide
CID 62836488
3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid
CID 120613844
N-[3-[(ethylsulfonylamino)methyl]phenyl]cyclopropanecarboxamide
CID 47371741
N-[3-(ethylaminomethyl)phenyl]-1-methylpiperidine-4-carboxamide;dihydrochloride
CID 119438632
3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid
CID 120538121
N-[3-(chloromethyl)phenyl]cyclopropanecarboxamide
CID 114293194
N-[3-[[3-(4-ethylphenyl)propanoylamino]methyl]phenyl]cyclopropanecarboxamide
CID 46420384
3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid
CID 120538120

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid (CID 167940625) is 3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid is CCNCC1CCC(C(=O)Nc2cccc(CCC(=O)O)c2)CC1.
What is the InChIKey of 3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid?
The InChIKey is USCZPPVCKWFMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-2-20-13-15-6-9-16(10-7-15)19(24)21-17-5-3-4-14(12-17)8-11-18(22)23/h3-5,12,15-16,20H,2,6-11,13H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid?
3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid has a molecular weight of 332.44 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 167940625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).