(Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide

C17H19N3O — CID 16987027

IUPAC(Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide
SMILESC#CCn1c(CCCNC(=O)/C=C\C)nc2ccccc21
InChIInChI=1S/C17H19N3O/c1-3-8-17(21)18-12-7-11-16-19-14-9-5-6-10-15(14)20(16)13-4-2/h2-3,5-6,8-10H,7,11-13H2,1H3,(H,18,21)/b8-3-
InChIKeyNIEHSOWJWJUVOF-BAQGIRSFSA-N
MW281.36 g/mol
LogP2.29
Rot. Bonds6

About (Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide

(Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide (PubChem CID 16987027) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is (Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide
PubChem CID16987027
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name(Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide
SMILESC#CCn1c(CCCNC(=O)/C=C\C)nc2ccccc21
InChIInChI=1S/C17H19N3O/c1-3-8-17(21)18-12-7-11-16-19-14-9-5-6-10-15(14)20(16)13-4-2/h2-3,5-6,8-10H,7,11-13H2,1H3,(H,18,21)/b8-3-
InChIKeyNIEHSOWJWJUVOF-BAQGIRSFSA-N
XLogP2.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-(1-ethylbenzimidazol-2-yl)pentyl]but-2-enamide
CID 16992021
(E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide
CID 16992042
N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]cyclohexanecarboxamide
CID 16981538
(Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987176
(Z)-N-[3-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987105
(E)-N-[2-[1-[2-(diethylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide
CID 16980168
(Z)-N-[3-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]propyl]but-2-enamide
CID 16987123
(Z)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987132
(E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide
CID 16992179
N-[3-(1-ethylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986696
N-[5-(1-prop-2-ynylbenzimidazol-2-yl)pentyl]cyclohexanecarboxamide
CID 16988950
2-(4-methoxyphenyl)-N-[5-(1-prop-2-ynylbenzimidazol-2-yl)pentyl]acetamide
CID 16993972

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide?
The IUPAC name of (Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide (CID 16987027) is (Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide.
What is the SMILES notation for (Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide?
The canonical SMILES for (Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide is C#CCn1c(CCCNC(=O)/C=C\C)nc2ccccc21.
What is the InChIKey of (Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide?
The InChIKey is NIEHSOWJWJUVOF-BAQGIRSFSA-N. The full InChI is InChI=1S/C17H19N3O/c1-3-8-17(21)18-12-7-11-16-19-14-9-5-6-10-15(14)20(16)13-4-2/h2-3,5-6,8-10H,7,11-13H2,1H3,(H,18,21)/b8-3-.
What are the key properties of (Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide?
(Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide has a molecular weight of 281.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide is sourced from PubChem (CID 16987027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).