N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide

C21H21N3O — CID 16969986

IUPACN-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)c1nc2ccccc2n1C/C=C/c1ccccc1
InChIInChI=1S/C21H21N3O/c1-3-20(25)22-16(2)21-23-18-13-7-8-14-19(18)24(21)15-9-12-17-10-5-4-6-11-17/h3-14,16H,1,15H2,2H3,(H,22,25)/b12-9+
InChIKeySOKXDNRGTMNWQJ-FMIVXFBMSA-N
MW331.42 g/mol
LogP4.11
Rot. Bonds6

About N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide

N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide (PubChem CID 16969986) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide
PubChem CID16969986
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC NameN-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)c1nc2ccccc2n1C/C=C/c1ccccc1
InChIInChI=1S/C21H21N3O/c1-3-20(25)22-16(2)21-23-18-13-7-8-14-19(18)24(21)15-9-12-17-10-5-4-6-11-17/h3-14,16H,1,15H2,2H3,(H,22,25)/b12-9+
InChIKeySOKXDNRGTMNWQJ-FMIVXFBMSA-N
XLogP4.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.11
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-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969940
2-(4-chlorophenyl)-N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]acetamide
CID 16973036
N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16969944
N-[1-[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969981
3,4,5-trimethoxy-N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009818
N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969973
N-[1-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970083
(Z)-N-[1-(1-butylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 16970269
N-[1-[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969979
(Z)-N-[1-(1-dodecylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 16970279
2-benzhydryl-1-[(E)-3-phenylprop-2-enyl]benzimidazole
CID 16987231
propan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate
CID 16970414

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The IUPAC name of N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide (CID 16969986) is N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide is C=CC(=O)NC(C)c1nc2ccccc2n1C/C=C/c1ccccc1.
What is the InChIKey of N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The InChIKey is SOKXDNRGTMNWQJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H21N3O/c1-3-20(25)22-16(2)21-23-18-13-7-8-14-19(18)24(21)15-9-12-17-10-5-4-6-11-17/h3-14,16H,1,15H2,2H3,(H,22,25)/b12-9+.
What are the key properties of N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide has a molecular weight of 331.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 16969986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).