(2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide

C20H31N3O — CID 124804974

IUPAC(2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@H](C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H31N3O/c1-16-8-6-7-11-19(16)21-20(24)17(2)22-12-14-23(15-13-22)18-9-4-3-5-10-18/h3-5,9-10,16-17,19H,6-8,11-15H2,1-2H3,(H,21,24)/t16-,17+,19+/m1/s1
InChIKeyHEGZHVSBFIBMSE-AOIWGVFYSA-N
MW329.49 g/mol
LogP2.89
Rot. Bonds4

About (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide

(2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide (PubChem CID 124804974) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide
PubChem CID124804974
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name(2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@H](C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H31N3O/c1-16-8-6-7-11-19(16)21-20(24)17(2)22-12-14-23(15-13-22)18-9-4-3-5-10-18/h3-5,9-10,16-17,19H,6-8,11-15H2,1-2H3,(H,21,24)/t16-,17+,19+/m1/s1
InChIKeyHEGZHVSBFIBMSE-AOIWGVFYSA-N
XLogP2.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 8703916
(2R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 8592209
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 11927997
(2S)-N-(cyclopentylcarbamoyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250310
(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 8748651
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]propanamide
CID 11928091
N-(2,3-dimethylcyclohexyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide
CID 55628459
(2R)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 8749274
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 11928083
(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 9434415
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9286693
N-[(2-methylcyclohexyl)carbamoyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 17450417

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide?
The IUPAC name of (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide (CID 124804974) is (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide is C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](C)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide?
The InChIKey is HEGZHVSBFIBMSE-AOIWGVFYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-16-8-6-7-11-19(16)21-20(24)17(2)22-12-14-23(15-13-22)18-9-4-3-5-10-18/h3-5,9-10,16-17,19H,6-8,11-15H2,1-2H3,(H,21,24)/t16-,17+,19+/m1/s1.
What are the key properties of (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide?
(2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide has a molecular weight of 329.49 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide is sourced from PubChem (CID 124804974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).