trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

C20H28N2O3 — CID 753081

IUPACtrans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(N2CCN(C(=O)[C@H]3CCCC[C@@H]3C(=O)O)CC2)c1C
InChIInChI=1S/C20H28N2O3/c1-14-6-5-9-18(15(14)2)21-10-12-22(13-11-21)19(23)16-7-3-4-8-17(16)20(24)25/h5-6,9,16-17H,3-4,7-8,10-13H2,1-2H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyZQVWVLHRJCXSMM-IRXDYDNUSA-N
MW344.45 g/mol
LogP2.84
Rot. Bonds3

About trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 753081) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID753081
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Nametrans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(N2CCN(C(=O)[C@H]3CCCC[C@@H]3C(=O)O)CC2)c1C
InChIInChI=1S/C20H28N2O3/c1-14-6-5-9-18(15(14)2)21-10-12-22(13-11-21)19(23)16-7-3-4-8-17(16)20(24)25/h5-6,9,16-17H,3-4,7-8,10-13H2,1-2H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyZQVWVLHRJCXSMM-IRXDYDNUSA-N
XLogP2.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131851
2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 3117541
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone
CID 110854393
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 93266197
2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2933500
N-(cyclopentylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 108902650
N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108868301
N-tert-butyl-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide
CID 109139052
2-[2-(2,3-dimethylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976383
methyl 2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 110754503
(2-aminocyclopentyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119831874
[1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 27259305

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 753081) is trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is Cc1cccc(N2CCN(C(=O)[C@H]3CCCC[C@@H]3C(=O)O)CC2)c1C.
What is the InChIKey of trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZQVWVLHRJCXSMM-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14-6-5-9-18(15(14)2)21-10-12-22(13-11-21)19(23)16-7-3-4-8-17(16)20(24)25/h5-6,9,16-17H,3-4,7-8,10-13H2,1-2H3,(H,24,25)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 344.45 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 753081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).