1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide

C16H22BrN3O2 — CID 1149599

IUPAC1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide
SMILESCc1cc(NC(=O)CCN2CCC(C(N)=O)CC2)ccc1Br
InChIInChI=1S/C16H22BrN3O2/c1-11-10-13(2-3-14(11)17)19-15(21)6-9-20-7-4-12(5-8-20)16(18)22/h2-3,10,12H,4-9H2,1H3,(H2,18,22)(H,19,21)
InChIKeyAPMZAKSQAWPHHT-UHFFFAOYSA-N
MW368.28 g/mol
LogP2.28
Rot. Bonds5

About 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide

1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide (PubChem CID 1149599) has the molecular formula C16H22BrN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide
PubChem CID1149599
Molecular FormulaC16H22BrN3O2
Molecular Weight368.28 g/mol
Exact Mass367.09
IUPAC Name1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide
SMILESCc1cc(NC(=O)CCN2CCC(C(N)=O)CC2)ccc1Br
InChIInChI=1S/C16H22BrN3O2/c1-11-10-13(2-3-14(11)17)19-15(21)6-9-20-7-4-12(5-8-20)16(18)22/h2-3,10,12H,4-9H2,1H3,(H2,18,22)(H,19,21)
InChIKeyAPMZAKSQAWPHHT-UHFFFAOYSA-N
XLogP2.28
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Methyl-piperidin-1-yl)-N-m-tolyl-propionamide
CID 1149647
3-(3,5-Dimethyl-piperidin-1-yl)-N-m-tolyl-propionamide
CID 24747083
N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-N',N'-dimethyl-butanediamide
CID 24880586
1-[3-Oxo-3-(3-toluidino)propyl]-4-piperidinecarboxamide
CID 739961
N-(4-bromophenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 772966
1-[3-(4-Bromoanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 660887
N-(4-bromophenyl)-3-(3,5-dimethylpiperidin-1-yl)propanamide hydrochloride
CID 2900213
1-[2-(4-Bromo-3-methyl-phenylcarbamoyl)-ethyl]-piperidine-3-carboxylic acid ethyl ester
CID 2902208
N-(4-bromo-3-methylphenyl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 4879603
N-(4-Bromo-phenyl)-3-(3-methyl-piperidin-1-yl)-propionamide
CID 9549503
N-(4-bromo-3-methylphenyl)-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 16193206
N-(4-Bromo-3-methyl-phenyl)-3-(4-methyl-piperidin-1-yl)-propionamide
CID 23724258

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide (CID 1149599) is 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide is Cc1cc(NC(=O)CCN2CCC(C(N)=O)CC2)ccc1Br.
What is the InChIKey of 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide?
The InChIKey is APMZAKSQAWPHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O2/c1-11-10-13(2-3-14(11)17)19-15(21)6-9-20-7-4-12(5-8-20)16(18)22/h2-3,10,12H,4-9H2,1H3,(H2,18,22)(H,19,21).
What are the key properties of 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide?
1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide has a molecular weight of 368.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxamide is sourced from PubChem (CID 1149599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).