(2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide

C20H31N4O3+ — CID 8528570

IUPAC(2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C20H30N4O3/c1-15(19(26)22-20(27)21-16-7-3-2-4-8-16)23-11-13-24(14-12-23)17-9-5-6-10-18(17)25/h5-6,9-10,15-16,25H,2-4,7-8,11-14H2,1H3,(H2,21,22,26,27)/p+1/t15-/m0/s1
InChIKeyPPWPEHOZFGCIFV-HNNXBMFYSA-O
MW375.49 g/mol
LogP0.64
Rot. Bonds4

About (2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide

(2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 8528570) has the molecular formula C20H31N4O3+ and a molecular weight of 375.49 g/mol. Its IUPAC name is (2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID8528570
Molecular FormulaC20H31N4O3+
Molecular Weight375.49 g/mol
Exact Mass375.24
IUPAC Name(2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C20H30N4O3/c1-15(19(26)22-20(27)21-16-7-3-2-4-8-16)23-11-13-24(14-12-23)17-9-5-6-10-18(17)25/h5-6,9-10,15-16,25H,2-4,7-8,11-14H2,1H3,(H2,21,22,26,27)/p+1/t15-/m0/s1
InChIKeyPPWPEHOZFGCIFV-HNNXBMFYSA-O
XLogP0.64
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9462162
(2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide
CID 7777019
(2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide
CID 2411592
(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 2575256
(2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8896865
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928019
(2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 8896287
(2R)-N-cycloheptyl-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276816
(2R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 8704500
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 8528578
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493229
N-(cyclohexylcarbamoyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]propanamide
CID 46631245

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 8528570) is (2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCN(c2ccccc2O)CC1.
What is the InChIKey of (2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is PPWPEHOZFGCIFV-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H30N4O3/c1-15(19(26)22-20(27)21-16-7-3-2-4-8-16)23-11-13-24(14-12-23)17-9-5-6-10-18(17)25/h5-6,9-10,15-16,25H,2-4,7-8,11-14H2,1H3,(H2,21,22,26,27)/p+1/t15-/m0/s1.
What are the key properties of (2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 375.49 g/mol, XLogP of 0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8528570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).