4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol

C24H31ClN2O — CID 71386889

IUPAC4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol
SMILESOc1ccc(C(Cl)C(c2ccccc2)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C24H31ClN2O/c25-23(19-11-13-22(28)14-12-19)24(20-7-3-1-4-8-20)27-17-15-26(16-18-27)21-9-5-2-6-10-21/h1,3-4,7-8,11-14,21,23-24,28H,2,5-6,9-10,15-18H2
InChIKeyRNZAJFWKSHZZMZ-UHFFFAOYSA-N
MW398.98 g/mol
LogP5.36
Rot. Bonds5

About 4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol

4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol (PubChem CID 71386889) has the molecular formula C24H31ClN2O and a molecular weight of 398.98 g/mol. Its IUPAC name is 4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol.

Molecular Properties

Compound Name4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol
PubChem CID71386889
Molecular FormulaC24H31ClN2O
Molecular Weight398.98 g/mol
Exact Mass398.21
IUPAC Name4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol
SMILESOc1ccc(C(Cl)C(c2ccccc2)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C24H31ClN2O/c25-23(19-11-13-22(28)14-12-19)24(20-7-3-1-4-8-20)27-17-15-26(16-18-27)21-9-5-2-6-10-21/h1,3-4,7-8,11-14,21,23-24,28H,2,5-6,9-10,15-18H2
InChIKeyRNZAJFWKSHZZMZ-UHFFFAOYSA-N
XLogP5.36
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.98
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetic acid
CID 72934020
2-(4-benzhydrylpiperazin-1-yl)-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 57442367
1-cyclohexyl-4-(2-methyl-1,2-diphenylpropyl)piperazine
CID 71410535
3-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol
CID 82979909
2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine
CID 162194222
(2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 97201917
1-(4-cyclopentylpiperazin-1-yl)-2-hydroxy-2-phenylethanone
CID 111432279
1-cyclohexyl-4-(1-phenoxyprop-2-enyl)piperazine
CID 67814958
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylpropan-2-amine
CID 79940901
1-[1-[4-(benzenesulfonyl)phenyl]ethyl]-4-cyclohexylpiperazine
CID 15392110
1-cycloheptyl-4-phenylpiperazine
CID 2846720
(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethanol
CID 23251237

Frequently Asked Questions

What is the IUPAC name of 4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol?
The IUPAC name of 4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol (CID 71386889) is 4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol.
What is the SMILES notation for 4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol?
The canonical SMILES for 4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol is Oc1ccc(C(Cl)C(c2ccccc2)N2CCN(C3CCCCC3)CC2)cc1.
What is the InChIKey of 4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol?
The InChIKey is RNZAJFWKSHZZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O/c25-23(19-11-13-22(28)14-12-19)24(20-7-3-1-4-8-20)27-17-15-26(16-18-27)21-9-5-2-6-10-21/h1,3-4,7-8,11-14,21,23-24,28H,2,5-6,9-10,15-18H2.
What are the key properties of 4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol?
4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol has a molecular weight of 398.98 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-chloro-2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]phenol is sourced from PubChem (CID 71386889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).