4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide

C15H20ClN3O2 — CID 119451983

IUPAC4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NC1CCNC1
InChIInChI=1S/C15H20ClN3O2/c16-12-5-3-11(4-6-12)15(21)18-8-1-2-14(20)19-13-7-9-17-10-13/h3-6,13,17H,1-2,7-10H2,(H,18,21)(H,19,20)
InChIKeyJOKPFLWKEQEPPU-UHFFFAOYSA-N
MW309.80 g/mol
LogP1.33
Rot. Bonds6

About 4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide

4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide (PubChem CID 119451983) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide
PubChem CID119451983
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NC1CCNC1
InChIInChI=1S/C15H20ClN3O2/c16-12-5-3-11(4-6-12)15(21)18-8-1-2-14(20)19-13-7-9-17-10-13/h3-6,13,17H,1-2,7-10H2,(H,18,21)(H,19,20)
InChIKeyJOKPFLWKEQEPPU-UHFFFAOYSA-N
XLogP1.33
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79685775
N-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide
CID 75626484
4-chloro-N-[4-oxo-4-(2-piperidin-3-ylethylamino)butyl]benzamide;hydrochloride
CID 119557355
N-[4-[(1-benzylpiperidin-4-yl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 27673315
4-chloro-N-[4-[methyl(pyrrolidin-3-yl)amino]-4-oxobutyl]benzamide;hydrochloride
CID 119552421
4-chloro-N-[3-(cyclopentylamino)-3-oxopropyl]benzamide
CID 9215115
N-[4-(cyclopropylamino)-4-oxobutyl]-4-iodobenzamide
CID 112727989
2-(4-chlorophenyl)-N-pyrrolidin-3-ylacetamide
CID 62379159
4-chloro-N-[4-(cyclopropylmethylamino)-4-oxobutyl]benzamide
CID 46541860
4-chloro-N-[3-(cyclohexylamino)-3-oxopropyl]benzamide
CID 4822526
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-tert-butyl-N-[3-oxo-3-(piperidin-3-ylamino)propyl]benzamide
CID 119426239

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide?
The IUPAC name of 4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide (CID 119451983) is 4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide is O=C(CCCNC(=O)c1ccc(Cl)cc1)NC1CCNC1.
What is the InChIKey of 4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide?
The InChIKey is JOKPFLWKEQEPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c16-12-5-3-11(4-6-12)15(21)18-8-1-2-14(20)19-13-7-9-17-10-13/h3-6,13,17H,1-2,7-10H2,(H,18,21)(H,19,20).
What are the key properties of 4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide?
4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide has a molecular weight of 309.80 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide is sourced from PubChem (CID 119451983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).