(2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol

C24H41N3O — CID 127053354

IUPAC(2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol
SMILESCNCC(CO)N1CCN(CCc2ccc(C)cc2)[C@H](CC2CCCCC2)C1
InChIInChI=1S/C24H41N3O/c1-20-8-10-21(11-9-20)12-13-26-14-15-27(24(19-28)17-25-2)18-23(26)16-22-6-4-3-5-7-22/h8-11,22-25,28H,3-7,12-19H2,1-2H3/t23-,24?/m1/s1
InChIKeyBWSKHUCURLRMJI-MIHMCVIASA-N
MW387.61 g/mol
LogP3.07
Rot. Bonds9

About (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol

(2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol (PubChem CID 127053354) has the molecular formula C24H41N3O and a molecular weight of 387.61 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol
PubChem CID127053354
Molecular FormulaC24H41N3O
Molecular Weight387.61 g/mol
Exact Mass387.32
IUPAC Name(2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol
SMILESCNCC(CO)N1CCN(CCc2ccc(C)cc2)[C@H](CC2CCCCC2)C1
InChIInChI=1S/C24H41N3O/c1-20-8-10-21(11-9-20)12-13-26-14-15-27(24(19-28)17-25-2)18-23(26)16-22-6-4-3-5-7-22/h8-11,22-25,28H,3-7,12-19H2,1-2H3/t23-,24?/m1/s1
InChIKeyBWSKHUCURLRMJI-MIHMCVIASA-N
XLogP3.07
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.61
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol?
The IUPAC name of (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol (CID 127053354) is (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol.
What is the SMILES notation for (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol?
The canonical SMILES for (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol is CNCC(CO)N1CCN(CCc2ccc(C)cc2)[C@H](CC2CCCCC2)C1.
What is the InChIKey of (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol?
The InChIKey is BWSKHUCURLRMJI-MIHMCVIASA-N. The full InChI is InChI=1S/C24H41N3O/c1-20-8-10-21(11-9-20)12-13-26-14-15-27(24(19-28)17-25-2)18-23(26)16-22-6-4-3-5-7-22/h8-11,22-25,28H,3-7,12-19H2,1-2H3/t23-,24?/m1/s1.
What are the key properties of (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol?
(2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol has a molecular weight of 387.61 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol is sourced from PubChem (CID 127053354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).