2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide

C17H20ClN3O2 — CID 97214312

IUPAC2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide
SMILESC[C@@H](CC(=O)Nc1ccc(C(=O)N(C)C)c(Cl)c1)n1cccc1
InChIInChI=1S/C17H20ClN3O2/c1-12(21-8-4-5-9-21)10-16(22)19-13-6-7-14(15(18)11-13)17(23)20(2)3/h4-9,11-12H,10H2,1-3H3,(H,19,22)/t12-/m0/s1
InChIKeyBHUZUQMICKLERI-LBPRGKRZSA-N
MW333.82 g/mol
LogP3.43
Rot. Bonds5

About 2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide

2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide (PubChem CID 97214312) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide
PubChem CID97214312
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide
SMILESC[C@@H](CC(=O)Nc1ccc(C(=O)N(C)C)c(Cl)c1)n1cccc1
InChIInChI=1S/C17H20ClN3O2/c1-12(21-8-4-5-9-21)10-16(22)19-13-6-7-14(15(18)11-13)17(23)20(2)3/h4-9,11-12H,10H2,1-3H3,(H,19,22)/t12-/m0/s1
InChIKeyBHUZUQMICKLERI-LBPRGKRZSA-N
XLogP3.43
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[3-(2-chlorophenyl)propanoylamino]-N,N-dimethylbenzamide
CID 110633818
2-chloro-4-[[2-(2-methoxyphenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 110314454
3-(3-pyrrol-1-ylbutanoylamino)benzoic acid
CID 75482450
2-chloro-4-[3-(4-methoxyphenyl)propanoylamino]-N,N-dimethylbenzamide
CID 110314461
N-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4,4-difluoropiperidine-1-carboxamide
CID 118766001
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
2-chloro-4-(3-methylpentanoylamino)benzoic acid
CID 114873676
N-[3-chloro-4-(dimethylcarbamoyl)phenyl]furan-2-carboxamide
CID 47385052
N-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyrrol-1-ylbutanamide
CID 56826279
2-chloro-N,N-dimethyl-5-[[2-(methylamino)acetyl]amino]benzamide;hydrochloride
CID 119718973
4-(4-aminopentanoylamino)-N,N,2-trimethylbenzamide
CID 120563222
methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate
CID 97214314

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide (CID 97214312) is 2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide is C[C@@H](CC(=O)Nc1ccc(C(=O)N(C)C)c(Cl)c1)n1cccc1.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide?
The InChIKey is BHUZUQMICKLERI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-12(21-8-4-5-9-21)10-16(22)19-13-6-7-14(15(18)11-13)17(23)20(2)3/h4-9,11-12H,10H2,1-3H3,(H,19,22)/t12-/m0/s1.
What are the key properties of 2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide?
2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide has a molecular weight of 333.82 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide is sourced from PubChem (CID 97214312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).