1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide

C19H22BrN3O — CID 112742893

IUPAC1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide
SMILESCC1CC(Nc2ccc(Br)cc2)(C(N)=O)CN1Cc1ccccc1
InChIInChI=1S/C19H22BrN3O/c1-14-11-19(18(21)24,22-17-9-7-16(20)8-10-17)13-23(14)12-15-5-3-2-4-6-15/h2-10,14,22H,11-13H2,1H3,(H2,21,24)
InChIKeyYFLCNJKKEMMZBB-UHFFFAOYSA-N
MW388.31 g/mol
LogP3.38
Rot. Bonds5

About 1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide

1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide (PubChem CID 112742893) has the molecular formula C19H22BrN3O and a molecular weight of 388.31 g/mol. Its IUPAC name is 1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide
PubChem CID112742893
Molecular FormulaC19H22BrN3O
Molecular Weight388.31 g/mol
Exact Mass387.09
IUPAC Name1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide
SMILESCC1CC(Nc2ccc(Br)cc2)(C(N)=O)CN1Cc1ccccc1
InChIInChI=1S/C19H22BrN3O/c1-14-11-19(18(21)24,22-17-9-7-16(20)8-10-17)13-23(14)12-15-5-3-2-4-6-15/h2-10,14,22H,11-13H2,1H3,(H2,21,24)
InChIKeyYFLCNJKKEMMZBB-UHFFFAOYSA-N
XLogP3.38
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-benzyl-5-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate
CID 112742902
1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid
CID 71564860
1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide
CID 45040221
1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752863
3-(aminomethyl)-1-benzyl-N,N,5-trimethylpyrrolidin-3-amine
CID 130528368
1-anilino-4-methylcyclohexane-1-carboxamide
CID 54889334
ethyl 3-anilino-1,5-dimethylpyrrolidine-3-carboxylate
CID 81467504
1-benzyl-2,2,4,6,6-pentamethylpiperidine;methyl carbamate
CID 67933670
1-benzyl-5,5-diethyl-2-methylpiperazine
CID 64862341
5-benzyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 67355077
7-benzyl-8-methyl-1-oxa-7-azaspiro[4.4]nonan-3-one
CID 164646664
1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745111

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide (CID 112742893) is 1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide is CC1CC(Nc2ccc(Br)cc2)(C(N)=O)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide?
The InChIKey is YFLCNJKKEMMZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O/c1-14-11-19(18(21)24,22-17-9-7-16(20)8-10-17)13-23(14)12-15-5-3-2-4-6-15/h2-10,14,22H,11-13H2,1H3,(H2,21,24).
What are the key properties of 1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide?
1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide has a molecular weight of 388.31 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-bromoanilino)-5-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 112742893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).