N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride

C15H21Cl2N3O2 — CID 119411425

IUPACN-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClN3O2.ClH/c16-12-5-3-11(4-6-12)15(21)18-8-1-2-14(20)19-9-7-13(17)10-19;/h3-6,13H,1-2,7-10,17H2,(H,18,21);1H/t13-;/m1./s1
InChIKeyWPQCMLXVVFJPBT-BTQNPOSSSA-N
MW346.26 g/mol
LogP1.83
Rot. Bonds5

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

N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride (PubChem CID 119411425) has the molecular formula C15H21Cl2N3O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride
PubChem CID119411425
Molecular FormulaC15H21Cl2N3O2
Molecular Weight346.26 g/mol
Exact Mass345.10
IUPAC NameN-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClN3O2.ClH/c16-12-5-3-11(4-6-12)15(21)18-8-1-2-14(20)19-9-7-13(17)10-19;/h3-6,13H,1-2,7-10,17H2,(H,18,21);1H/t13-;/m1./s1
InChIKeyWPQCMLXVVFJPBT-BTQNPOSSSA-N
XLogP1.83
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-chlorobenzamide
CID 120816986
N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-4-fluorobenzamide
CID 119373798
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride
CID 119487124
4-chloro-N-[4-oxo-4-(4-phenylpiperidin-1-yl)butyl]benzamide
CID 39582079
N-[4-[4-(3-aminopropoxy)piperidin-1-yl]-4-oxobutyl]-4-chlorobenzamide
CID 119663213
N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide
CID 120658394
4-chloro-N-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]-4-oxobutyl]benzamide
CID 48734491
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119411680
1-(3-aminopyrrolidin-1-yl)-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119483085
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119934564
N-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]benzamide
CID 111561014
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 119376082

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride?
The IUPAC name of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride (CID 119411425) is N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride.
What is the SMILES notation for N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride?
The canonical SMILES for N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride is Cl.N[C@@H]1CCN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride?
The InChIKey is WPQCMLXVVFJPBT-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H20ClN3O2.ClH/c16-12-5-3-11(4-6-12)15(21)18-8-1-2-14(20)19-9-7-13(17)10-19;/h3-6,13H,1-2,7-10,17H2,(H,18,21);1H/t13-;/m1./s1.
What are the key properties of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride?
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride has a molecular weight of 346.26 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride is sourced from PubChem (CID 119411425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).