(E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

C20H21N3O3 — CID 34333135

IUPAC(E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nn2cnc3ccccc32)ccc1OC(C)C
InChIInChI=1S/C20H21N3O3/c1-14(2)26-18-10-8-15(12-19(18)25-3)9-11-20(24)22-23-13-21-16-6-4-5-7-17(16)23/h4-14H,1-3H3,(H,22,24)/b11-9+
InChIKeyVTJXHQXGHMNPIW-PKNBQFBNSA-N
MW351.41 g/mol
LogP3.62
Rot. Bonds6

About (E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

(E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 34333135) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID34333135
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nn2cnc3ccccc32)ccc1OC(C)C
InChIInChI=1S/C20H21N3O3/c1-14(2)26-18-10-8-15(12-19(18)25-3)9-11-20(24)22-23-13-21-16-6-4-5-7-17(16)23/h4-14H,1-3H3,(H,22,24)/b11-9+
InChIKeyVTJXHQXGHMNPIW-PKNBQFBNSA-N
XLogP3.62
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.62
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-(2-methylpropoxy)phenyl]prop-2-enamide
CID 34332718
(E)-N-(benzimidazol-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 34333370
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408547
N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2830768
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
N-[(2-methoxyphenyl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 74509472
(E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 89064888
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408629
N-(2,3-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 76859978
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 55794805
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide
CID 98724103
(E)-N-[2-(2-imidazol-1-ylethoxy)phenyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 166192411

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (CID 34333135) is (E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nn2cnc3ccccc32)ccc1OC(C)C.
What is the InChIKey of (E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is VTJXHQXGHMNPIW-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14(2)26-18-10-8-15(12-19(18)25-3)9-11-20(24)22-23-13-21-16-6-4-5-7-17(16)23/h4-14H,1-3H3,(H,22,24)/b11-9+.
What are the key properties of (E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
(E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 351.41 g/mol, XLogP of 3.62, 6 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-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 34333135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).