5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide

C23H30N4O2 — CID 3565493

IUPAC5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCCCCCC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C23H30N4O2/c1-2-3-4-9-22(28)26-19-10-11-21(27-13-5-6-14-27)20(15-19)23(29)25-17-18-8-7-12-24-16-18/h7-8,10-12,15-16H,2-6,9,13-14,17H2,1H3,(H,25,29)(H,26,28)
InChIKeyHCFDMARVFAQZOJ-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.13
Rot. Bonds9

About 5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide

5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 3565493) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID3565493
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCCCCCC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C23H30N4O2/c1-2-3-4-9-22(28)26-19-10-11-21(27-13-5-6-14-27)20(15-19)23(29)25-17-18-8-7-12-24-16-18/h7-8,10-12,15-16H,2-6,9,13-14,17H2,1H3,(H,25,29)(H,26,28)
InChIKeyHCFDMARVFAQZOJ-UHFFFAOYSA-N
XLogP4.13
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperidin-1-yl)-5-(nonanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 4276145
2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 4018849
2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 4266773
5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756056
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 42762511
5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 7213668
5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide
CID 42755821
5-[(3,5-dichlorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055057
5-[(2-fluorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055044
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 42762456
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756386
2-piperidin-1-yl-N-(pyridin-3-ylmethyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 42755646

Frequently Asked Questions

What is the IUPAC name of 5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide (CID 3565493) is 5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide is CCCCCC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCc2cccnc2)c1.
What is the InChIKey of 5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is HCFDMARVFAQZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-2-3-4-9-22(28)26-19-10-11-21(27-13-5-6-14-27)20(15-19)23(29)25-17-18-8-7-12-24-16-18/h7-8,10-12,15-16H,2-6,9,13-14,17H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 394.52 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 3565493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).