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

C16H21N3O — CID 16969940

IUPACN-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)c1nc2ccccc2n1CC(C)C
InChIInChI=1S/C16H21N3O/c1-5-15(20)17-12(4)16-18-13-8-6-7-9-14(13)19(16)10-11(2)3/h5-9,11-12H,1,10H2,2-4H3,(H,17,20)
InChIKeyAYENRSMCYRJOQA-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.06
Rot. Bonds5

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

N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide (PubChem CID 16969940) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
PubChem CID16969940
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)c1nc2ccccc2n1CC(C)C
InChIInChI=1S/C16H21N3O/c1-5-15(20)17-12(4)16-18-13-8-6-7-9-14(13)19(16)10-11(2)3/h5-9,11-12H,1,10H2,2-4H3,(H,17,20)
InChIKeyAYENRSMCYRJOQA-UHFFFAOYSA-N
XLogP3.06
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16969944
N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide
CID 751204
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-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 5400747
N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965365
N-[1-[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969979
N-[1-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970012
2-methoxy-N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]acetamide
CID 16969160
N-[1-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970083
4-methoxy-N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 17009618

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide?
The IUPAC name of N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide (CID 16969940) is N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide is C=CC(=O)NC(C)c1nc2ccccc2n1CC(C)C.
What is the InChIKey of N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide?
The InChIKey is AYENRSMCYRJOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-5-15(20)17-12(4)16-18-13-8-6-7-9-14(13)19(16)10-11(2)3/h5-9,11-12H,1,10H2,2-4H3,(H,17,20).
What are the key properties of N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide?
N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide has a molecular weight of 271.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 16969940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).