N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride

C17H25Cl2N3O2 — CID 119409193

IUPACN-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CC[C@@H](N)C1.Cl
InChIInChI=1S/C17H24ClN3O2.ClH/c1-3-11(2)15(17(23)21-9-8-14(19)10-21)20-16(22)12-4-6-13(18)7-5-12;/h4-7,11,14-15H,3,8-10,19H2,1-2H3,(H,20,22);1H/t11?,14-,15?;/m1./s1
InChIKeyYKEQUNALFIIJOH-YXXIRNPFSA-N
MW374.31 g/mol
LogP2.47
Rot. Bonds5

About N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride

N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride (PubChem CID 119409193) has the molecular formula C17H25Cl2N3O2 and a molecular weight of 374.31 g/mol. Its IUPAC name is N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride
PubChem CID119409193
Molecular FormulaC17H25Cl2N3O2
Molecular Weight374.31 g/mol
Exact Mass373.13
IUPAC NameN-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CC[C@@H](N)C1.Cl
InChIInChI=1S/C17H24ClN3O2.ClH/c1-3-11(2)15(17(23)21-9-8-14(19)10-21)20-16(22)12-4-6-13(18)7-5-12;/h4-7,11,14-15H,3,8-10,19H2,1-2H3,(H,20,22);1H/t11?,14-,15?;/m1./s1
InChIKeyYKEQUNALFIIJOH-YXXIRNPFSA-N
XLogP2.47
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 119372812
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119410430
4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119542592
4-chloro-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119559694
4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 119634860
4-chloro-N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119487477
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119486980
4-chloro-N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 112760065
4-chloro-N-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55502633
4-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119414074
4-chloro-N-[3-methyl-1-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-1-oxopentan-2-yl]benzamide
CID 60529436
N-[(2R,3R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-methylbutanamide
CID 71457362

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride?
The IUPAC name of N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride (CID 119409193) is N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride.
What is the SMILES notation for N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride?
The canonical SMILES for N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride is CCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CC[C@@H](N)C1.Cl.
What is the InChIKey of N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride?
The InChIKey is YKEQUNALFIIJOH-YXXIRNPFSA-N. The full InChI is InChI=1S/C17H24ClN3O2.ClH/c1-3-11(2)15(17(23)21-9-8-14(19)10-21)20-16(22)12-4-6-13(18)7-5-12;/h4-7,11,14-15H,3,8-10,19H2,1-2H3,(H,20,22);1H/t11?,14-,15?;/m1./s1.
What are the key properties of N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride?
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride has a molecular weight of 374.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride is sourced from PubChem (CID 119409193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).