1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide

C22H22BrN3O2 — CID 39859932

IUPAC1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H22BrN3O2/c1-25(15-17-4-2-16(14-24)3-5-17)21(27)19-10-12-26(13-11-19)22(28)18-6-8-20(23)9-7-18/h2-9,19H,10-13,15H2,1H3
InChIKeyOOAHQTVDRNBWTD-UHFFFAOYSA-N
MW440.34 g/mol
LogP3.83
Rot. Bonds4

About 1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide

1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide (PubChem CID 39859932) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide
PubChem CID39859932
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC Name1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H22BrN3O2/c1-25(15-17-4-2-16(14-24)3-5-17)21(27)19-10-12-26(13-11-19)22(28)18-6-8-20(23)9-7-18/h2-9,19H,10-13,15H2,1H3
InChIKeyOOAHQTVDRNBWTD-UHFFFAOYSA-N
XLogP3.83
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 39860083
N-benzyl-1-(4-chlorobenzoyl)-N-methylpiperidine-4-carboxamide
CID 17119215
1-(3,5-dimethoxybenzoyl)-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 55719859
N-(1-adamantylmethyl)-1-(4-bromobenzoyl)-N-methylpiperidine-4-carboxamide
CID 42576280
N-[[4-(difluoromethoxy)phenyl]methyl]-1-(4-fluorobenzoyl)-N-methylpiperidine-4-carboxamide
CID 31238759
N-benzyl-1-(furan-3-carbonyl)-N-methylpiperidine-4-carboxamide
CID 35552274
1-(4-bromobenzoyl)-N',N'-dimethylpiperidine-4-carbohydrazide
CID 9180450
4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile
CID 51082940
cis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide
CID 97249814
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
(4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635144
4-[1-[ethyl-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]amino]ethyl]benzonitrile
CID 55989894

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide (CID 39859932) is 1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide is CN(Cc1ccc(C#N)cc1)C(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is OOAHQTVDRNBWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2/c1-25(15-17-4-2-16(14-24)3-5-17)21(27)19-10-12-26(13-11-19)22(28)18-6-8-20(23)9-7-18/h2-9,19H,10-13,15H2,1H3.
What are the key properties of 1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide?
1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 440.34 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 39859932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).