4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide

C21H25ClN4O2 — CID 37482931

IUPAC4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C21H25ClN4O2/c22-18-8-6-17(7-9-18)21(28)23-11-3-4-20(27)25-15-16-5-10-19(24-14-16)26-12-1-2-13-26/h5-10,14H,1-4,11-13,15H2,(H,23,28)(H,25,27)
InChIKeyCRJJDSHZMASGPX-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.16
Rot. Bonds8

About 4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide

4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide (PubChem CID 37482931) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide
PubChem CID37482931
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C21H25ClN4O2/c22-18-8-6-17(7-9-18)21(28)23-11-3-4-20(27)25-15-16-5-10-19(24-14-16)26-12-1-2-13-26/h5-10,14H,1-4,11-13,15H2,(H,23,28)(H,25,27)
InChIKeyCRJJDSHZMASGPX-UHFFFAOYSA-N
XLogP3.16
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide
CID 55845967
4-amino-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide;dihydrochloride
CID 119399617
4-chloro-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]benzamide
CID 17424871
N-[3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]propyl]thiophene-3-carboxamide
CID 37482217
4-ethyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528026
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-ethylbenzamide
CID 71842562
4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 38530939
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide
CID 53149087
4-(4-fluorophenyl)-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 37483127
4-phenoxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 38527586
4-prop-2-enoxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 37480846
2,5-dichloro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735153

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide?
The IUPAC name of 4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide (CID 37482931) is 4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide is O=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccc(N2CCCC2)nc1.
What is the InChIKey of 4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide?
The InChIKey is CRJJDSHZMASGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c22-18-8-6-17(7-9-18)21(28)23-11-3-4-20(27)25-15-16-5-10-19(24-14-16)26-12-1-2-13-26/h5-10,14H,1-4,11-13,15H2,(H,23,28)(H,25,27).
What are the key properties of 4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide?
4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide has a molecular weight of 400.91 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide is sourced from PubChem (CID 37482931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).