N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine

C18H17N3O2 — CID 653029

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine
SMILESC=CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C18H17N3O2/c1-2-9-21-15-6-4-3-5-14(15)20-18(21)19-11-13-7-8-16-17(10-13)23-12-22-16/h2-8,10H,1,9,11-12H2,(H,19,20)
InChIKeyPWAZDDVDPSUDSJ-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.56
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine (PubChem CID 653029) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine
PubChem CID653029
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine
SMILESC=CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C18H17N3O2/c1-2-9-21-15-6-4-3-5-14(15)20-18(21)19-11-13-7-8-16-17(10-13)23-12-22-16/h2-8,10H,1,9,11-12H2,(H,19,20)
InChIKeyPWAZDDVDPSUDSJ-UHFFFAOYSA-N
XLogP3.56
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine (CID 653029) is N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine is C=CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine?
The InChIKey is PWAZDDVDPSUDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-2-9-21-15-6-4-3-5-14(15)20-18(21)19-11-13-7-8-16-17(10-13)23-12-22-16/h2-8,10H,1,9,11-12H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine has a molecular weight of 307.35 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine is sourced from PubChem (CID 653029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).