N-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine

C19H21N3O2 — CID 7342830

IUPACN-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine
SMILESC=CCn1c(NCc2cc(OC)ccc2OC)nc2ccccc21
InChIInChI=1S/C19H21N3O2/c1-4-11-22-17-8-6-5-7-16(17)21-19(22)20-13-14-12-15(23-2)9-10-18(14)24-3/h4-10,12H,1,11,13H2,2-3H3,(H,20,21)
InChIKeyYORUBLKDJLXBGW-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.85
Rot. Bonds7

About N-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine

N-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine (PubChem CID 7342830) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine
PubChem CID7342830
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine
SMILESC=CCn1c(NCc2cc(OC)ccc2OC)nc2ccccc21
InChIInChI=1S/C19H21N3O2/c1-4-11-22-17-8-6-5-7-16(17)21-19(22)20-13-14-12-15(23-2)9-10-18(14)24-3/h4-10,12H,1,11,13H2,2-3H3,(H,20,21)
InChIKeyYORUBLKDJLXBGW-UHFFFAOYSA-N
XLogP3.85
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-1-methylbenzimidazol-2-amine
CID 937758
N-[(2,4-dimethoxyphenyl)methyl]-1-propylbenzimidazol-2-amine
CID 937254
N-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine
CID 7342826
1-[2-(diethylamino)ethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzimidazol-2-amine
CID 3573876
4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 951158
N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine
CID 653029
N-[(3,4-dimethoxyphenyl)methyl]-1-ethylbenzimidazol-2-amine
CID 937788
N-[(2,5-dimethoxyphenyl)methyl]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
CID 50768132
N-[(2,3-dimethoxyphenyl)methyl]-1-ethylbenzimidazol-2-amine
CID 936324
N-ethyl-5,6-dimethoxy-1-prop-2-enylbenzimidazol-2-amine
CID 82359667
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 8846932
1-butyl-N-[(2,3-dimethoxyphenyl)methyl]benzimidazol-2-amine
CID 4265206

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine (CID 7342830) is N-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine is C=CCn1c(NCc2cc(OC)ccc2OC)nc2ccccc21.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine?
The InChIKey is YORUBLKDJLXBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-4-11-22-17-8-6-5-7-16(17)21-19(22)20-13-14-12-15(23-2)9-10-18(14)24-3/h4-10,12H,1,11,13H2,2-3H3,(H,20,21).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine?
N-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine has a molecular weight of 323.40 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine is sourced from PubChem (CID 7342830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).