3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid

C24H27N3O4 — CID 23533839

IUPAC3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid
SMILESN#C[C@@H](COCc1cccc(C(=O)O)c1)NC(=O)C1(Nc2ccccc2)CCCCC1
InChIInChI=1S/C24H27N3O4/c25-15-21(17-31-16-18-8-7-9-19(14-18)22(28)29)26-23(30)24(12-5-2-6-13-24)27-20-10-3-1-4-11-20/h1,3-4,7-11,14,21,27H,2,5-6,12-13,16-17H2,(H,26,30)(H,28,29)/t21-/m0/s1
InChIKeyOOFOVTZICRWONJ-NRFANRHFSA-N
MW421.50 g/mol
LogP3.72
Rot. Bonds9

About 3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid

3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid (PubChem CID 23533839) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid
PubChem CID23533839
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid
SMILESN#C[C@@H](COCc1cccc(C(=O)O)c1)NC(=O)C1(Nc2ccccc2)CCCCC1
InChIInChI=1S/C24H27N3O4/c25-15-21(17-31-16-18-8-7-9-19(14-18)22(28)29)26-23(30)24(12-5-2-6-13-24)27-20-10-3-1-4-11-20/h1,3-4,7-11,14,21,27H,2,5-6,12-13,16-17H2,(H,26,30)(H,28,29)/t21-/m0/s1
InChIKeyOOFOVTZICRWONJ-NRFANRHFSA-N
XLogP3.72
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid with MolForge

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Related Compounds

3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid
CID 126680992
1-cyano-N-[[3-(phenylmethoxymethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 51090126
3-cyano-4-phenylmethoxybutanoic acid
CID 90860615
[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate
CID 23589346
methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate
CID 59891493
3-[(4-ethylphenyl)methoxymethyl]benzoic acid
CID 130382133
1-anilino-N-[3,4-bis(4-chlorophenyl)butan-2-yl]cyclopentane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 69206431
3-[(2-cyanophenoxy)methyl]benzoic acid
CID 24708246
3-[(2-phenylmethoxyacetyl)amino]benzoic acid
CID 43238383
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
CID 58582083
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330
[2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10271889

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid?
The IUPAC name of 3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid (CID 23533839) is 3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid is N#C[C@@H](COCc1cccc(C(=O)O)c1)NC(=O)C1(Nc2ccccc2)CCCCC1.
What is the InChIKey of 3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid?
The InChIKey is OOFOVTZICRWONJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3O4/c25-15-21(17-31-16-18-8-7-9-19(14-18)22(28)29)26-23(30)24(12-5-2-6-13-24)27-20-10-3-1-4-11-20/h1,3-4,7-11,14,21,27H,2,5-6,12-13,16-17H2,(H,26,30)(H,28,29)/t21-/m0/s1.
What are the key properties of 3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid?
3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid has a molecular weight of 421.50 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[(1-anilinocyclohexanecarbonyl)amino]-2-cyanoethoxy]methyl]benzoic acid is sourced from PubChem (CID 23533839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).