3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide

C26H26N4O3 — CID 66851454

IUPAC3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(C=NNC(=O)CCc2nc3ccccc3n2Cc2ccccc2)cc1OC
InChIInChI=1S/C26H26N4O3/c1-32-23-13-12-20(16-24(23)33-2)17-27-29-26(31)15-14-25-28-21-10-6-7-11-22(21)30(25)18-19-8-4-3-5-9-19/h3-13,16-17H,14-15,18H2,1-2H3,(H,29,31)
InChIKeyTVJYBDOOCYHTGV-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.18
Rot. Bonds9

About 3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide

3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide (PubChem CID 66851454) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide
PubChem CID66851454
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(C=NNC(=O)CCc2nc3ccccc3n2Cc2ccccc2)cc1OC
InChIInChI=1S/C26H26N4O3/c1-32-23-13-12-20(16-24(23)33-2)17-27-29-26(31)15-14-25-28-21-10-6-7-11-22(21)30(25)18-19-8-4-3-5-9-19/h3-13,16-17H,14-15,18H2,1-2H3,(H,29,31)
InChIKeyTVJYBDOOCYHTGV-UHFFFAOYSA-N
XLogP4.18
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 3721695
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
CID 127033876
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3362860
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135544865
N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 18228796
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 126126513
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5450407
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide
CID 2754894
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1354023
N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide
CID 16990908
methyl 2-[2-methoxy-4-[(E)-[[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 155927819
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 136801937

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide (CID 66851454) is 3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide is COc1ccc(C=NNC(=O)CCc2nc3ccccc3n2Cc2ccccc2)cc1OC.
What is the InChIKey of 3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide?
The InChIKey is TVJYBDOOCYHTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-32-23-13-12-20(16-24(23)33-2)17-27-29-26(31)15-14-25-28-21-10-6-7-11-22(21)30(25)18-19-8-4-3-5-9-19/h3-13,16-17H,14-15,18H2,1-2H3,(H,29,31).
What are the key properties of 3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide?
3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide has a molecular weight of 442.52 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylbenzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 66851454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).