1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide

C14H16BrN3O — CID 103721853

IUPAC1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C14H16BrN3O/c1-17-14(19)10-3-2-6-18(9-10)13-5-4-12(15)7-11(13)8-16/h4-5,7,10H,2-3,6,9H2,1H3,(H,17,19)
InChIKeyXNRICRPRHTWQKY-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.28
Rot. Bonds2

About 1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide

1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide (PubChem CID 103721853) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide
PubChem CID103721853
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C14H16BrN3O/c1-17-14(19)10-3-2-6-18(9-10)13-5-4-12(15)7-11(13)8-16/h4-5,7,10H,2-3,6,9H2,1H3,(H,17,19)
InChIKeyXNRICRPRHTWQKY-UHFFFAOYSA-N
XLogP2.28
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 114901547
1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
CID 112694685
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
1-(4-amino-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 61296551
1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-N-methylpiperidine-3-carboxamide
CID 103196774
(3R)-1-(6-bromoquinolin-2-yl)-N-methylpiperidine-3-carboxamide
CID 95775268
1-(2-amino-4-iodophenyl)-N-methylpiperidine-3-carboxamide
CID 103194316
(2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 154461815
1-(2-aminophenyl)-N-methylpiperidine-3-carboxamide
CID 103194310
1-(4-chloro-2-cyanophenyl)-N-propylpiperidine-3-carboxamide
CID 133286024
1-(2-cyano-4-methylphenyl)piperidine-3-carboxamide
CID 107926802
5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
CID 114894032

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide (CID 103721853) is 1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide is CNC(=O)C1CCCN(c2ccc(Br)cc2C#N)C1.
What is the InChIKey of 1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide?
The InChIKey is XNRICRPRHTWQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-17-14(19)10-3-2-6-18(9-10)13-5-4-12(15)7-11(13)8-16/h4-5,7,10H,2-3,6,9H2,1H3,(H,17,19).
What are the key properties of 1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide?
1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide has a molecular weight of 322.21 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 103721853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).