2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid

C26H32N2O3 — CID 2051055

IUPAC2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
SMILESC[C@@H](c1ccc(C2CCCCC2)cc1)N1CCN(C(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C26H32N2O3/c1-19(20-11-13-22(14-12-20)21-7-3-2-4-8-21)27-15-17-28(18-16-27)25(29)23-9-5-6-10-24(23)26(30)31/h5-6,9-14,19,21H,2-4,7-8,15-18H2,1H3,(H,30,31)/t19-/m0/s1
InChIKeyHUQUIUVTVWCYPX-IBGZPJMESA-N
MW420.55 g/mol
LogP4.95
Rot. Bonds5

About 2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid

2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 2051055) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
PubChem CID2051055
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
SMILESC[C@@H](c1ccc(C2CCCCC2)cc1)N1CCN(C(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C26H32N2O3/c1-19(20-11-13-22(14-12-20)21-7-3-2-4-8-21)27-15-17-28(18-16-27)25(29)23-9-5-6-10-24(23)26(30)31/h5-6,9-14,19,21H,2-4,7-8,15-18H2,1H3,(H,30,31)/t19-/m0/s1
InChIKeyHUQUIUVTVWCYPX-IBGZPJMESA-N
XLogP4.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclohexyl-[4-(1-phenylethyl)piperazin-1-yl]methanone
CID 113073983
3-cyclopentyl-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]propan-1-one
CID 92756535
1-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]ethanone
CID 110761379
(2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium
CID 140938572
3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid
CID 2050859
1-[(4-cyclohexylphenyl)-phenylmethyl]-3-[(1R)-1-phenylethyl]urea
CID 141030171
4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051023
2-methyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608399
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771225
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
2-(4-methoxypiperidine-1-carbonyl)benzoic acid
CID 43372663

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid (CID 2051055) is 2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid is C[C@@H](c1ccc(C2CCCCC2)cc1)N1CCN(C(=O)c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is HUQUIUVTVWCYPX-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32N2O3/c1-19(20-11-13-22(14-12-20)21-7-3-2-4-8-21)27-15-17-28(18-16-27)25(29)23-9-5-6-10-24(23)26(30)31/h5-6,9-14,19,21H,2-4,7-8,15-18H2,1H3,(H,30,31)/t19-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 420.55 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2051055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).