N-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide

C21H25N5O2 — CID 166418698

IUPACN-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cn(C2CCC2)nn1)c1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H25N5O2/c1-2-20(27)25(14-17-15-26(23-22-17)19-6-5-7-19)18-10-8-16(9-11-18)21(28)24-12-3-4-13-24/h2,8-11,15,19H,1,3-7,12-14H2
InChIKeyHVAWEGQRSGVGPJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.96
Rot. Bonds6

About N-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide

N-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 166418698) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
PubChem CID166418698
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cn(C2CCC2)nn1)c1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H25N5O2/c1-2-20(27)25(14-17-15-26(23-22-17)19-6-5-7-19)18-10-8-16(9-11-18)21(28)24-12-3-4-13-24/h2,8-11,15,19H,1,3-7,12-14H2
InChIKeyHVAWEGQRSGVGPJ-UHFFFAOYSA-N
XLogP2.96
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-cyclobutyltriazol-4-yl)methyl]-N-(3-fluoro-5-methylphenyl)prop-2-enamide
CID 166415433
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide
CID 166418745
2H-benzotriazol-5-yl-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methanone
CID 154837451
[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 31017774
(1-cyclobutyltriazol-4-yl)methanamine
CID 84649674
N,N-bis(prop-2-enyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 3370801
1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 123338652
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(1-cyclobutyltriazol-4-yl)methanamine;dihydrochloride
CID 122156702
[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone
CID 71740503
[1-(1-cycloheptylpiperidin-4-yl)triazol-4-yl]-piperidin-1-ylmethanone
CID 26318869
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone
CID 46992068

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of N-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide (CID 166418698) is N-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide is C=CC(=O)N(Cc1cn(C2CCC2)nn1)c1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is HVAWEGQRSGVGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-2-20(27)25(14-17-15-26(23-22-17)19-6-5-7-19)18-10-8-16(9-11-18)21(28)24-12-3-4-13-24/h2,8-11,15,19H,1,3-7,12-14H2.
What are the key properties of N-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
N-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclobutyltriazol-4-yl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 166418698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).