2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride

C18H27Cl2N3O2 — CID 119554824

IUPAC2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCN(C(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl)C1CCNC1.Cl
InChIInChI=1S/C18H26ClN3O2.ClH/c1-18(2,3)10-16(23)21-12-5-6-15(19)14(9-12)17(24)22(4)13-7-8-20-11-13;/h5-6,9,13,20H,7-8,10-11H2,1-4H3,(H,21,23);1H
InChIKeyKRZGQBYLIWJOFM-UHFFFAOYSA-N
MW388.34 g/mol
LogP3.57
Rot. Bonds4

About 2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride

2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride (PubChem CID 119554824) has the molecular formula C18H27Cl2N3O2 and a molecular weight of 388.34 g/mol. Its IUPAC name is 2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
PubChem CID119554824
Molecular FormulaC18H27Cl2N3O2
Molecular Weight388.34 g/mol
Exact Mass387.15
IUPAC Name2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCN(C(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl)C1CCNC1.Cl
InChIInChI=1S/C18H26ClN3O2.ClH/c1-18(2,3)10-16(23)21-12-5-6-15(19)14(9-12)17(24)22(4)13-7-8-20-11-13;/h5-6,9,13,20H,7-8,10-11H2,1-4H3,(H,21,23);1H
InChIKeyKRZGQBYLIWJOFM-UHFFFAOYSA-N
XLogP3.57
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 119533243
5-(tert-butylcarbamoylamino)-2-chloro-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119551027
2-chloro-5-(3,3-dimethylbutanoylamino)-N-piperidin-4-ylbenzamide;hydrochloride
CID 119390511
2-chloro-N,N-dimethyl-5-[(2-piperidin-4-ylacetyl)amino]benzamide;hydrochloride
CID 119718978
2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119551765
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119682947
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
N-(3,4-dichlorophenyl)-2-[methyl(piperidin-4-yl)amino]acetamide
CID 43607288
4-acetamido-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119549858
(3S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 81118449
N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide
CID 154848114
4-(carbamoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119550546

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The IUPAC name of 2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride (CID 119554824) is 2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for 2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The canonical SMILES for 2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride is CN(C(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl)C1CCNC1.Cl.
What is the InChIKey of 2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The InChIKey is KRZGQBYLIWJOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O2.ClH/c1-18(2,3)10-16(23)21-12-5-6-15(19)14(9-12)17(24)22(4)13-7-8-20-11-13;/h5-6,9,13,20H,7-8,10-11H2,1-4H3,(H,21,23);1H.
What are the key properties of 2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride has a molecular weight of 388.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 119554824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).