N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine

C35H33N3O4 — CID 24970311

IUPACN,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1N(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
InChIKeyZFXFSISPVAOURN-UHFFFAOYSA-N
MW559.67 g/mol
LogP7.68
Rot. Bonds10

About N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine

N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine (PubChem CID 24970311) has the molecular formula C35H33N3O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine.

Molecular Properties

Compound NameN,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine
PubChem CID24970311
Molecular FormulaC35H33N3O4
Molecular Weight559.67 g/mol
Exact Mass559.25
IUPAC NameN,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1N(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
InChIKeyZFXFSISPVAOURN-UHFFFAOYSA-N
XLogP7.68
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine?
The IUPAC name of N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine (CID 24970311) is N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine.
What is the SMILES notation for N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine?
The canonical SMILES for N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1N(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine?
The InChIKey is ZFXFSISPVAOURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3.
What are the key properties of N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine?
N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine has a molecular weight of 559.67 g/mol, XLogP of 7.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine is sourced from PubChem (CID 24970311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).