3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide

C24H29Cl2N3O3 — CID 10116556

IUPAC3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide
SMILESCC(C)(C)C(=O)NCc1ccc(NC(=O)N2CCCC(O)(c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C24H29Cl2N3O3/c1-23(2,3)21(30)27-14-16-5-8-18(9-6-16)28-22(31)29-12-4-11-24(32,15-29)17-7-10-19(25)20(26)13-17/h5-10,13,32H,4,11-12,14-15H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyQZVWPVJWWJFKGJ-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.17
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide

3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide (PubChem CID 10116556) has the molecular formula C24H29Cl2N3O3 and a molecular weight of 478.42 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide
PubChem CID10116556
Molecular FormulaC24H29Cl2N3O3
Molecular Weight478.42 g/mol
Exact Mass477.16
IUPAC Name3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide
SMILESCC(C)(C)C(=O)NCc1ccc(NC(=O)N2CCCC(O)(c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C24H29Cl2N3O3/c1-23(2,3)21(30)27-14-16-5-8-18(9-6-16)28-22(31)29-12-4-11-24(32,15-29)17-7-10-19(25)20(26)13-17/h5-10,13,32H,4,11-12,14-15H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyQZVWPVJWWJFKGJ-UHFFFAOYSA-N
XLogP5.17
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-methylpyrrolidine-1-carboxamide
CID 9805672
(2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide
CID 10185682
N-(4-{3-((R)-sec-Butyl)-3-[(S)-2-(3,4-dichloro-phenyl)-2-hydroxy-ethyl]-ureido}-benzyl)-2,2-dimethyl-propionamide
CID 10300275
3-{4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-butyl}-6-(3-ethyl-4-methyl-phenylamino)-1H-pyrimidine-2,4-dione
CID 11813233
N-(4-{3-[(S)-2-(3,4-Dichloro-phenyl)-2-hydroxy-ethyl]-3-isopropyl-ureido}-benzyl)-2,2-dimethyl-propionamide
CID 44324193
1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 57889047
N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 10185082
3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea
CID 10210505
2-amino-N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-methylpropanamide
CID 44323965
N-[[4-[[cyclobutyl-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 44324077
8-[(1R,2R)-2-(3,4-dichlorophenyl)-2-hydroxycyclohexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 44406587
N-(3-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride
CID 162676663

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide (CID 10116556) is 3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide is CC(C)(C)C(=O)NCc1ccc(NC(=O)N2CCCC(O)(c3ccc(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide?
The InChIKey is QZVWPVJWWJFKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O3/c1-23(2,3)21(30)27-14-16-5-8-18(9-6-16)28-22(31)29-12-4-11-24(32,15-29)17-7-10-19(25)20(26)13-17/h5-10,13,32H,4,11-12,14-15H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of 3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide?
3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide has a molecular weight of 478.42 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 10116556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).