N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide

C15H17N3O2 — CID 16972351

IUPACN-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nc2ccccc2n1C(C)C(C)=O
InChIInChI=1S/C15H17N3O2/c1-4-15(20)16-9-14-17-12-7-5-6-8-13(12)18(14)10(2)11(3)19/h4-8,10H,1,9H2,2-3H3,(H,16,20)
InChIKeyMPOYOEOGVXJQBG-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.99
Rot. Bonds5

About N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide

N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide (PubChem CID 16972351) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide
PubChem CID16972351
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC NameN-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nc2ccccc2n1C(C)C(C)=O
InChIInChI=1S/C15H17N3O2/c1-4-15(20)16-9-14-17-12-7-5-6-8-13(12)18(14)10(2)11(3)19/h4-8,10H,1,9H2,2-3H3,(H,16,20)
InChIKeyMPOYOEOGVXJQBG-UHFFFAOYSA-N
XLogP1.99
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(1-phenylethyl)benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972212
N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]furan-2-carboxamide
CID 16973977
N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide
CID 751074
4-chloro-N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]benzamide
CID 17009138
3-(2-benzylbenzimidazol-1-yl)butan-2-one
CID 16995648
N-[(1-dodecylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 16972208
N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972273
(E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992830
N-[[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972275
N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972304
4-bromo-N-[2-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]ethyl]benzamide
CID 16977590
3-(2-aminobenzimidazol-1-yl)butan-2-one
CID 82358956

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide (CID 16972351) is N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide is C=CC(=O)NCc1nc2ccccc2n1C(C)C(C)=O.
What is the InChIKey of N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide?
The InChIKey is MPOYOEOGVXJQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-4-15(20)16-9-14-17-12-7-5-6-8-13(12)18(14)10(2)11(3)19/h4-8,10H,1,9H2,2-3H3,(H,16,20).
What are the key properties of N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide?
N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide has a molecular weight of 271.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 16972351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).