(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide

C22H25N3O3 — CID 55408547

IUPAC(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2nc3ccccc3n2C)ccc1OC(C)C
InChIInChI=1S/C22H25N3O3/c1-15(2)28-19-11-9-16(13-20(19)27-4)10-12-22(26)23-14-21-24-17-7-5-6-8-18(17)25(21)3/h5-13,15H,14H2,1-4H3,(H,23,26)/b12-10+
InChIKeySWWQWVQGMALHIF-ZRDIBKRKSA-N
MW379.46 g/mol
LogP3.70
Rot. Bonds7

About (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 55408547) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
PubChem CID55408547
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2nc3ccccc3n2C)ccc1OC(C)C
InChIInChI=1S/C22H25N3O3/c1-15(2)28-19-11-9-16(13-20(19)27-4)10-12-22(26)23-14-21-24-17-7-5-6-8-18(17)25(21)3/h5-13,15H,14H2,1-4H3,(H,23,26)/b12-10+
InChIKeySWWQWVQGMALHIF-ZRDIBKRKSA-N
XLogP3.70
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.70
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)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408629
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408526
N-[(2-methoxyphenyl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 74509472
(E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 34333135
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 31305879
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 26443945
(E)-N-[2-(dimethylamino)-2-phenylethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 55339283
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]prop-2-enamide
CID 43911045
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 4840051
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55440966
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26457029
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(1-methyl-2-oxopyrimidin-4-yl)prop-2-enamide
CID 126832519

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide (CID 55408547) is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCc2nc3ccccc3n2C)ccc1OC(C)C.
What is the InChIKey of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is SWWQWVQGMALHIF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15(2)28-19-11-9-16(13-20(19)27-4)10-12-22(26)23-14-21-24-17-7-5-6-8-18(17)25(21)3/h5-13,15H,14H2,1-4H3,(H,23,26)/b12-10+.
What are the key properties of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 55408547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).