2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide

C25H30Cl2N2O2 — CID 70842943

IUPAC2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide
SMILESCC(C)(C)CC(=O)N1CCC(C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc2)CC1
InChIInChI=1S/C25H30Cl2N2O2/c1-25(2,3)16-22(30)29-13-11-18(12-14-29)23(17-7-5-4-6-8-17)28-24(31)20-10-9-19(26)15-21(20)27/h4-10,15,18,23H,11-14,16H2,1-3H3,(H,28,31)
InChIKeyIJPWKAGQRXKOCM-UHFFFAOYSA-N
MW461.43 g/mol
LogP6.14
Rot. Bonds5

About 2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide

2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide (PubChem CID 70842943) has the molecular formula C25H30Cl2N2O2 and a molecular weight of 461.43 g/mol. Its IUPAC name is 2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide
PubChem CID70842943
Molecular FormulaC25H30Cl2N2O2
Molecular Weight461.43 g/mol
Exact Mass460.17
IUPAC Name2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide
SMILESCC(C)(C)CC(=O)N1CCC(C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc2)CC1
InChIInChI=1S/C25H30Cl2N2O2/c1-25(2,3)16-22(30)29-13-11-18(12-14-29)23(17-7-5-4-6-8-17)28-24(31)20-10-9-19(26)15-21(20)27/h4-10,15,18,23H,11-14,16H2,1-3H3,(H,28,31)
InChIKeyIJPWKAGQRXKOCM-UHFFFAOYSA-N
XLogP6.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]benzamide
CID 93197158
1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110799323
2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide
CID 87709085
N-[2-(cyclopropylamino)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 42682685
N-[(4-chlorophenyl)-cyclopropylmethyl]benzamide
CID 17494418
2,4-dichloro-N-[[4-(cyclopropylmethylsulfanyl)phenyl]-phenylmethyl]benzamide
CID 143369039
2,4-dichloro-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 99951194
N-(2-bromo-1-phenylethyl)-2,4-dichlorobenzamide
CID 114311124
N-[1-(4-benzoylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 24682927
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197838
2,4-dichloro-N-pentan-3-ylbenzamide
CID 884996
2,4-dichloro-N-[(1S)-2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]benzamide
CID 110286652

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide (CID 70842943) is 2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide is CC(C)(C)CC(=O)N1CCC(C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc2)CC1.
What is the InChIKey of 2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide?
The InChIKey is IJPWKAGQRXKOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O2/c1-25(2,3)16-22(30)29-13-11-18(12-14-29)23(17-7-5-4-6-8-17)28-24(31)20-10-9-19(26)15-21(20)27/h4-10,15,18,23H,11-14,16H2,1-3H3,(H,28,31).
What are the key properties of 2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide?
2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide has a molecular weight of 461.43 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide is sourced from PubChem (CID 70842943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).