N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide

C15H15N3O — CID 16969944

IUPACN-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide
SMILESC#CCn1c(C(C)NC(=O)C=C)nc2ccccc21
InChIInChI=1S/C15H15N3O/c1-4-10-18-13-9-7-6-8-12(13)17-15(18)11(3)16-14(19)5-2/h1,5-9,11H,2,10H2,3H3,(H,16,19)
InChIKeyCLMNRFGPHRRVSJ-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.03
Rot. Bonds4

About N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide

N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide (PubChem CID 16969944) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide
PubChem CID16969944
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC NameN-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide
SMILESC#CCn1c(C(C)NC(=O)C=C)nc2ccccc21
InChIInChI=1S/C15H15N3O/c1-4-10-18-13-9-7-6-8-12(13)17-15(18)11(3)16-14(19)5-2/h1,5-9,11H,2,10H2,3H3,(H,16,19)
InChIKeyCLMNRFGPHRRVSJ-UHFFFAOYSA-N
XLogP2.03
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969940
N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969973
N-[1-[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969981
N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969986
N-[1-[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969979
N-[1-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970083
N-[1-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970012
3-methoxy-N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]benzamide
CID 17010092
N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970050
N-[1-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970027
(1R)-1-(1-prop-2-ynylbenzimidazol-2-yl)propan-1-ol
CID 40699118
N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970065

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide (CID 16969944) is N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide is C#CCn1c(C(C)NC(=O)C=C)nc2ccccc21.
What is the InChIKey of N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The InChIKey is CLMNRFGPHRRVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-4-10-18-13-9-7-6-8-12(13)17-15(18)11(3)16-14(19)5-2/h1,5-9,11H,2,10H2,3H3,(H,16,19).
What are the key properties of N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide?
N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 253.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 16969944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).