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

C23H30N4O2 — CID 42756056

IUPAC5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCC(C)(C)CC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C23H30N4O2/c1-23(2,3)14-21(28)26-18-8-9-20(27-11-4-5-12-27)19(13-18)22(29)25-16-17-7-6-10-24-15-17/h6-10,13,15H,4-5,11-12,14,16H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyGFRVSYNGFSYLPZ-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.99
Rot. Bonds6

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

5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 42756056) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID42756056
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCC(C)(C)CC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C23H30N4O2/c1-23(2,3)14-21(28)26-18-8-9-20(27-11-4-5-12-27)19(13-18)22(29)25-16-17-7-6-10-24-15-17/h6-10,13,15H,4-5,11-12,14,16H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyGFRVSYNGFSYLPZ-UHFFFAOYSA-N
XLogP3.99
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3565493
5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1063548
2-piperidin-1-yl-N-(pyridin-3-ylmethyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 42755646
5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 7213668
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
N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 1065660
5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066073
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756386
5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 42756268
5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1065226
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 42762456

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide (CID 42756056) is 5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide is CC(C)(C)CC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCc2cccnc2)c1.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is GFRVSYNGFSYLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-23(2,3)14-21(28)26-18-8-9-20(27-11-4-5-12-27)19(13-18)22(29)25-16-17-7-6-10-24-15-17/h6-10,13,15H,4-5,11-12,14,16H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 394.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 42756056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).