N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride

C19H29Cl2N3O2 — CID 119652265

IUPACN-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl.Cl
InChIInChI=1S/C19H28ClN3O2.ClH/c1-19(2,3)11-17(24)22-13-7-8-16(20)15(10-13)18(25)23-9-5-6-14(23)12-21-4;/h7-8,10,14,21H,5-6,9,11-12H2,1-4H3,(H,22,24);1H
InChIKeyHBRSWHRVSFRENG-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.96
Rot. Bonds5

About N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride

N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119652265) has the molecular formula C19H29Cl2N3O2 and a molecular weight of 402.37 g/mol. Its IUPAC name is N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119652265
Molecular FormulaC19H29Cl2N3O2
Molecular Weight402.37 g/mol
Exact Mass401.16
IUPAC NameN-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl.Cl
InChIInChI=1S/C19H28ClN3O2.ClH/c1-19(2,3)11-17(24)22-13-7-8-16(20)15(10-13)18(25)23-9-5-6-14(23)12-21-4;/h7-8,10,14,21H,5-6,9,11-12H2,1-4H3,(H,22,24);1H
InChIKeyHBRSWHRVSFRENG-UHFFFAOYSA-N
XLogP3.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119399019
N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119547071
N-[3-(3-aminopiperidine-1-carbonyl)-4-chlorophenyl]-3,3-dimethylbutanamide
CID 119381901
(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649834
N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide
CID 119596885
2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid
CID 120515452
(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649835
N-(3,4-dichlorophenyl)-2-(methylaminomethyl)piperidine-1-carboxamide
CID 63250141
(4-chloro-2-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484658
N-[3-[2-(aminomethyl)piperidine-1-carbonyl]-4-chlorophenyl]-2-methylpropanamide;hydrochloride
CID 119469857
(4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651989
(2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124677503

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride (CID 119652265) is N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride is CNCC1CCCN1C(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl.Cl.
What is the InChIKey of N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is HBRSWHRVSFRENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2.ClH/c1-19(2,3)11-17(24)22-13-7-8-16(20)15(10-13)18(25)23-9-5-6-14(23)12-21-4;/h7-8,10,14,21H,5-6,9,11-12H2,1-4H3,(H,22,24);1H.
What are the key properties of N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 402.37 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119652265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).