5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide

C25H34N4O2 — CID 7213668

IUPAC5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCCC2)c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C25H34N4O2/c1-3-5-10-20(4-2)24(30)28-21-11-12-23(29-14-6-7-15-29)22(16-21)25(31)27-18-19-9-8-13-26-17-19/h8-9,11-13,16-17,20H,3-7,10,14-15,18H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyYNKYHPHGZVSIJH-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.77
Rot. Bonds10

About 5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide

5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 7213668) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID7213668
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCCC2)c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C25H34N4O2/c1-3-5-10-20(4-2)24(30)28-21-11-12-23(29-14-6-7-15-29)22(16-21)25(31)27-18-19-9-8-13-26-17-19/h8-9,11-13,16-17,20H,3-7,10,14-15,18H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyYNKYHPHGZVSIJH-UHFFFAOYSA-N
XLogP4.77
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.77
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-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 3259477
5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756056
5-(2-ethylhexanoylamino)-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 5037076
N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5204390
N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide
CID 7230917
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
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
2-(4-methylpiperidin-1-yl)-5-(nonanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 4276145

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide (CID 7213668) is 5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide is CCCCC(CC)C(=O)Nc1ccc(N2CCCC2)c(C(=O)NCc2cccnc2)c1.
What is the InChIKey of 5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is YNKYHPHGZVSIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-3-5-10-20(4-2)24(30)28-21-11-12-23(29-14-6-7-15-29)22(16-21)25(31)27-18-19-9-8-13-26-17-19/h8-9,11-13,16-17,20H,3-7,10,14-15,18H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of 5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 422.57 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 7213668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).