2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol

C31H39ClN2O2 — CID 10346108

IUPAC2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
SMILESCc1ccc(O)c(N(CCCN2CCC(C(O)(c3ccccc3)c3ccc(Cl)cc3)CC2)C(C)C)c1
InChIInChI=1S/C31H39ClN2O2/c1-23(2)34(29-22-24(3)10-15-30(29)35)19-7-18-33-20-16-27(17-21-33)31(36,25-8-5-4-6-9-25)26-11-13-28(32)14-12-26/h4-6,8-15,22-23,27,35-36H,7,16-21H2,1-3H3
InChIKeySIWVJCRPVXMIBY-UHFFFAOYSA-N
MW507.12 g/mol
LogP6.61
Rot. Bonds9

About 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol

2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol (PubChem CID 10346108) has the molecular formula C31H39ClN2O2 and a molecular weight of 507.12 g/mol. Its IUPAC name is 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol.

Molecular Properties

Compound Name2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
PubChem CID10346108
Molecular FormulaC31H39ClN2O2
Molecular Weight507.12 g/mol
Exact Mass506.27
IUPAC Name2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol
SMILESCc1ccc(O)c(N(CCCN2CCC(C(O)(c3ccccc3)c3ccc(Cl)cc3)CC2)C(C)C)c1
InChIInChI=1S/C31H39ClN2O2/c1-23(2)34(29-22-24(3)10-15-30(29)35)19-7-18-33-20-16-27(17-21-33)31(36,25-8-5-4-6-9-25)26-11-13-28(32)14-12-26/h4-6,8-15,22-23,27,35-36H,7,16-21H2,1-3H3
InChIKeySIWVJCRPVXMIBY-UHFFFAOYSA-N
XLogP6.61
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.12
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
The IUPAC name of 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol (CID 10346108) is 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol.
What is the SMILES notation for 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
The canonical SMILES for 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol is Cc1ccc(O)c(N(CCCN2CCC(C(O)(c3ccccc3)c3ccc(Cl)cc3)CC2)C(C)C)c1.
What is the InChIKey of 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
The InChIKey is SIWVJCRPVXMIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN2O2/c1-23(2)34(29-22-24(3)10-15-30(29)35)19-7-18-33-20-16-27(17-21-33)31(36,25-8-5-4-6-9-25)26-11-13-28(32)14-12-26/h4-6,8-15,22-23,27,35-36H,7,16-21H2,1-3H3.
What are the key properties of 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol?
2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol has a molecular weight of 507.12 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propyl-propan-2-ylamino]-4-methylphenol is sourced from PubChem (CID 10346108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).