[4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid

C23H29ClN2O4 — CID 68989123

IUPAC[4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
SMILESCOc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)O)C2CCCNC2)c1
InChIInChI=1S/C23H29ClN2O4/c1-30-18-8-2-6-16(14-18)21-19(9-3-10-20(21)24)23(29,11-5-13-26-22(27)28)17-7-4-12-25-15-17/h2-3,6,8-10,14,17,25-26,29H,4-5,7,11-13,15H2,1H3,(H,27,28)
InChIKeyUWDLFPYUNGEJFG-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.25
Rot. Bonds8

About [4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid

[4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid (PubChem CID 68989123) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is [4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
PubChem CID68989123
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Name[4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
SMILESCOc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)O)C2CCCNC2)c1
InChIInChI=1S/C23H29ClN2O4/c1-30-18-8-2-6-16(14-18)21-19(9-3-10-20(21)24)23(29,11-5-13-26-22(27)28)17-7-4-12-25-15-17/h2-3,6,8-10,14,17,25-26,29H,4-5,7,11-13,15H2,1H3,(H,27,28)
InChIKeyUWDLFPYUNGEJFG-UHFFFAOYSA-N
XLogP4.25
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
CID 91367127
[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68692916
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide
CID 76641086
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide
CID 59332943
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide
CID 76641043
methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
CID 71164134
methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
CID 140551228
N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide
CID 89329107
[4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68850063
N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide
CID 68698333
methyl N-[4-(2-fluorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]carbamate
CID 68713452
[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68797786

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid?
The IUPAC name of [4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid (CID 68989123) is [4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid.
What is the SMILES notation for [4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid?
The canonical SMILES for [4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid is COc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)O)C2CCCNC2)c1.
What is the InChIKey of [4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid?
The InChIKey is UWDLFPYUNGEJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4/c1-30-18-8-2-6-16(14-18)21-19(9-3-10-20(21)24)23(29,11-5-13-26-22(27)28)17-7-4-12-25-15-17/h2-3,6,8-10,14,17,25-26,29H,4-5,7,11-13,15H2,1H3,(H,27,28).
What are the key properties of [4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid?
[4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid has a molecular weight of 432.95 g/mol, XLogP of 4.25, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid is sourced from PubChem (CID 68989123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).