1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine

C20H21N3O3 — CID 134084146

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine
SMILESC=CCn1c(CNCc2ccc3c(c2)OCO3)nc2cc(OC)ccc21
InChIInChI=1S/C20H21N3O3/c1-3-8-23-17-6-5-15(24-2)10-16(17)22-20(23)12-21-11-14-4-7-18-19(9-14)26-13-25-18/h3-7,9-10,21H,1,8,11-13H2,2H3
InChIKeyWMQCVFPQJDHOGG-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.25
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine (PubChem CID 134084146) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine
PubChem CID134084146
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine
SMILESC=CCn1c(CNCc2ccc3c(c2)OCO3)nc2cc(OC)ccc21
InChIInChI=1S/C20H21N3O3/c1-3-8-23-17-6-5-15(24-2)10-16(17)22-20(23)12-21-11-14-4-7-18-19(9-14)26-13-25-18/h3-7,9-10,21H,1,8,11-13H2,2H3
InChIKeyWMQCVFPQJDHOGG-UHFFFAOYSA-N
XLogP3.25
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[[1-[(3-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]methanamine
CID 134084191
N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]-2-piperidin-1-ylethanamine
CID 134084141
2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole
CID 82334561
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine
CID 653029
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole
CID 134084152
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;hydrochloride
CID 6457612
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
1-(1,3-benzodioxol-5-yl)-N-[(2-methoxy-4-pyridinyl)methyl]methanamine
CID 62991279
1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 30609570
5-methoxy-1-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]benzimidazole
CID 134083831

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine (CID 134084146) is 1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine is C=CCn1c(CNCc2ccc3c(c2)OCO3)nc2cc(OC)ccc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine?
The InChIKey is WMQCVFPQJDHOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-8-23-17-6-5-15(24-2)10-16(17)22-20(23)12-21-11-14-4-7-18-19(9-14)26-13-25-18/h3-7,9-10,21H,1,8,11-13H2,2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine has a molecular weight of 351.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 134084146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).