(2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol

C22H37ClN2O — CID 58457899

IUPAC(2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol
SMILESCC1(C)CN(C[C@@H](CO)NCC2CCCC2)CCC1C1=CCC(Cl)C=C1
InChIInChI=1S/C22H37ClN2O/c1-22(2)16-25(12-11-21(22)18-7-9-19(23)10-8-18)14-20(15-26)24-13-17-5-3-4-6-17/h7-9,17,19-21,24,26H,3-6,10-16H2,1-2H3/t19?,20-,21?/m0/s1
InChIKeyBDVQSKABOPHWSI-KBWCOIMZSA-N
MW381.00 g/mol
LogP3.97
Rot. Bonds7

About (2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol

(2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol (PubChem CID 58457899) has the molecular formula C22H37ClN2O and a molecular weight of 381.00 g/mol. Its IUPAC name is (2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol.

Molecular Properties

Compound Name(2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol
PubChem CID58457899
Molecular FormulaC22H37ClN2O
Molecular Weight381.00 g/mol
Exact Mass380.26
IUPAC Name(2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol
SMILESCC1(C)CN(C[C@@H](CO)NCC2CCCC2)CCC1C1=CCC(Cl)C=C1
InChIInChI=1S/C22H37ClN2O/c1-22(2)16-25(12-11-21(22)18-7-9-19(23)10-8-18)14-20(15-26)24-13-17-5-3-4-6-17/h7-9,17,19-21,24,26H,3-6,10-16H2,1-2H3/t19?,20-,21?/m0/s1
InChIKeyBDVQSKABOPHWSI-KBWCOIMZSA-N
XLogP3.97
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.00
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol?
The IUPAC name of (2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol (CID 58457899) is (2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol.
What is the SMILES notation for (2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol?
The canonical SMILES for (2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol is CC1(C)CN(C[C@@H](CO)NCC2CCCC2)CCC1C1=CCC(Cl)C=C1.
What is the InChIKey of (2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol?
The InChIKey is BDVQSKABOPHWSI-KBWCOIMZSA-N. The full InChI is InChI=1S/C22H37ClN2O/c1-22(2)16-25(12-11-21(22)18-7-9-19(23)10-8-18)14-20(15-26)24-13-17-5-3-4-6-17/h7-9,17,19-21,24,26H,3-6,10-16H2,1-2H3/t19?,20-,21?/m0/s1.
What are the key properties of (2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol?
(2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol has a molecular weight of 381.00 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol is sourced from PubChem (CID 58457899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).