4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid

C24H30N2O4 — CID 122547125

IUPAC4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)C1(C)CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H30N2O4/c1-18(19-10-12-20(13-11-19)22(27)28)25-23(29)24(2)14-6-7-15-26(24)16-17-30-21-8-4-3-5-9-21/h3-5,8-13,18H,6-7,14-17H2,1-2H3,(H,25,29)(H,27,28)/t18-,24?/m0/s1
InChIKeyWWOXIKYXSNIYHY-VEXWJQHLSA-N
MW410.51 g/mol
LogP3.89
Rot. Bonds8

About 4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 122547125) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID122547125
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)C1(C)CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H30N2O4/c1-18(19-10-12-20(13-11-19)22(27)28)25-23(29)24(2)14-6-7-15-26(24)16-17-30-21-8-4-3-5-9-21/h3-5,8-13,18H,6-7,14-17H2,1-2H3,(H,25,29)(H,27,28)/t18-,24?/m0/s1
InChIKeyWWOXIKYXSNIYHY-VEXWJQHLSA-N
XLogP3.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364986
methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate
CID 163364975
methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122220426
methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530130
methyl 4-[(1S)-1-[[(2S)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530121
4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 174801370
(2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide
CID 130458690
4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 86280673
methyl 4-[(1S)-1-[[(2R,4S)-4-hydroxy-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530127
methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate
CID 174186428
2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 104598488
N-(2,5-dimethoxyphenyl)-2-methyl-1-(2-phenoxyethyl)azetidine-2-carboxamide
CID 46948281

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid (CID 122547125) is 4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)C1(C)CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is WWOXIKYXSNIYHY-VEXWJQHLSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-18(19-10-12-20(13-11-19)22(27)28)25-23(29)24(2)14-6-7-15-26(24)16-17-30-21-8-4-3-5-9-21/h3-5,8-13,18H,6-7,14-17H2,1-2H3,(H,25,29)(H,27,28)/t18-,24?/m0/s1.
What are the key properties of 4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 410.51 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 122547125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).