1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide

C14H16BrN3O — CID 114901547

IUPAC1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(c2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C14H16BrN3O/c1-17-14(19)10-4-6-18(7-5-10)13-8-12(15)3-2-11(13)9-16/h2-3,8,10H,4-7H2,1H3,(H,17,19)
InChIKeyCHBSKACELOGWAO-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.28
Rot. Bonds2

About 1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide

1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide (PubChem CID 114901547) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
PubChem CID114901547
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(c2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C14H16BrN3O/c1-17-14(19)10-4-6-18(7-5-10)13-8-12(15)3-2-11(13)9-16/h2-3,8,10H,4-7H2,1H3,(H,17,19)
InChIKeyCHBSKACELOGWAO-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

N-(3-bromophenyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxamide
CID 166629401
N-(3-bromophenyl)piperidine-4-carboxamide
CID 18071633
4-Bromo-2-(isopropylamino)benzonitrile
CID 24903091
5-Bromo-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzonitrile
CID 75454017
3-amino-N-(5-bromo-2-methylphenyl)propanamide hydrochloride
CID 47002738
1-(5-Bromo-2-methylphenyl)-N-(butan-2-YL)-2-oxopyrrolidine-3-carboxamide
CID 46062564
1-(5-bromo-2-methylphenyl)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 46062567
1-(5-bromo-2-methylphenyl)-N-cyclopropyl-2-oxopyrrolidine-3-carboxamide
CID 46704460
(2S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide
CID 94819864
1-(5-Bromo-4-fluoro-2-methylphenyl)-2-piperazinone
CID 68731705
4-bromo-2-[4-[(1S)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclopropanecarbonyl]piperazin-1-yl]benzonitrile
CID 164031023
1-(5-Bromo-2-cyano-3-fluorophenyl)-2-methylpiperidine-4-carboxamide
CID 178084529

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide (CID 114901547) is 1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(c2cc(Br)ccc2C#N)CC1.
What is the InChIKey of 1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide?
The InChIKey is CHBSKACELOGWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-17-14(19)10-4-6-18(7-5-10)13-8-12(15)3-2-11(13)9-16/h2-3,8,10H,4-7H2,1H3,(H,17,19).
What are the key properties of 1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide?
1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-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-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 114901547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).