N-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide

C21H30N2O2 — CID 166422286

IUPACN-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide
SMILESC=CC(=O)N1CCCC1c1ccc(C(=O)NC(C)CCC(C)C)cc1
InChIInChI=1S/C21H30N2O2/c1-5-20(24)23-14-6-7-19(23)17-10-12-18(13-11-17)21(25)22-16(4)9-8-15(2)3/h5,10-13,15-16,19H,1,6-9,14H2,2-4H3,(H,22,25)
InChIKeyUFHDWLGNSNINNJ-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.09
Rot. Bonds7

About N-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide

N-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide (PubChem CID 166422286) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is N-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide
PubChem CID166422286
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC NameN-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide
SMILESC=CC(=O)N1CCCC1c1ccc(C(=O)NC(C)CCC(C)C)cc1
InChIInChI=1S/C21H30N2O2/c1-5-20(24)23-14-6-7-19(23)17-10-12-18(13-11-17)21(25)22-16(4)9-8-15(2)3/h5,10-13,15-16,19H,1,6-9,14H2,2-4H3,(H,22,25)
InChIKeyUFHDWLGNSNINNJ-UHFFFAOYSA-N
XLogP4.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate
CID 166422294
N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutan-2-yl]benzamide
CID 46635876
1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 136572486
2-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-1-carboxamide
CID 50746934
4-(difluoromethylsulfanyl)-N-(5-methylhexan-2-yl)benzamide
CID 134055978
(2S)-2-(4-chlorophenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 51694827
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 51346071
(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
N-(5-methylhexan-2-yl)pyridine-4-carboxamide
CID 42890124
2-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 47238327

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide?
The IUPAC name of N-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide (CID 166422286) is N-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide.
What is the SMILES notation for N-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide?
The canonical SMILES for N-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide is C=CC(=O)N1CCCC1c1ccc(C(=O)NC(C)CCC(C)C)cc1.
What is the InChIKey of N-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide?
The InChIKey is UFHDWLGNSNINNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-5-20(24)23-14-6-7-19(23)17-10-12-18(13-11-17)21(25)22-16(4)9-8-15(2)3/h5,10-13,15-16,19H,1,6-9,14H2,2-4H3,(H,22,25).
What are the key properties of N-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide?
N-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide has a molecular weight of 342.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide is sourced from PubChem (CID 166422286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).