(E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide

C21H23N3O3 — CID 34332718

IUPAC(E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nn2cnc3ccccc32)ccc1OCC(C)C
InChIInChI=1S/C21H23N3O3/c1-15(2)13-27-19-10-8-16(12-20(19)26-3)9-11-21(25)23-24-14-22-17-6-4-5-7-18(17)24/h4-12,14-15H,13H2,1-3H3,(H,23,25)/b11-9+
InChIKeyGMNOBBSUCSUPKG-PKNBQFBNSA-N
MW365.43 g/mol
LogP3.86
Rot. Bonds7

About (E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide

(E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide (PubChem CID 34332718) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
PubChem CID34332718
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nn2cnc3ccccc32)ccc1OCC(C)C
InChIInChI=1S/C21H23N3O3/c1-15(2)13-27-19-10-8-16(12-20(19)26-3)9-11-21(25)23-24-14-22-17-6-4-5-7-18(17)24/h4-12,14-15H,13H2,1-3H3,(H,23,25)/b11-9+
InChIKeyGMNOBBSUCSUPKG-PKNBQFBNSA-N
XLogP3.86
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 34333135
(E)-N-(benzimidazol-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 34333370
N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2830768
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 73422617
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315161
(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 8713243
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-(3-methyl-2-pyridinyl)prop-2-enamide
CID 154762797
(E)-N-(3-acetamido-2-methylphenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 24673568
(E)-N-[2-(dimethylamino)-1-phenylethyl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 24504297
(2S)-N-ethyl-2-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 8751665
(E)-N-(2,4-dimethoxyphenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 18272734
methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate
CID 18277917

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide (CID 34332718) is (E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nn2cnc3ccccc32)ccc1OCC(C)C.
What is the InChIKey of (E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?
The InChIKey is GMNOBBSUCSUPKG-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-15(2)13-27-19-10-8-16(12-20(19)26-3)9-11-21(25)23-24-14-22-17-6-4-5-7-18(17)24/h4-12,14-15H,13H2,1-3H3,(H,23,25)/b11-9+.
What are the key properties of (E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?
(E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide has a molecular weight of 365.43 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 34332718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).