1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine

C28H29N3O2 — CID 175520368

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H29N3O2/c1-2-3-16-31-24(19-29-18-21-14-15-25-26(17-21)33-20-32-25)27(22-10-6-4-7-11-22)30-28(31)23-12-8-5-9-13-23/h4-15,17,29H,2-3,16,18-20H2,1H3
InChIKeyKCBCZHFNYFBMLK-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.04
Rot. Bonds9

About 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine (PubChem CID 175520368) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
PubChem CID175520368
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H29N3O2/c1-2-3-16-31-24(19-29-18-21-14-15-25-26(17-21)33-20-32-25)27(22-10-6-4-7-11-22)30-28(31)23-12-8-5-9-13-23/h4-15,17,29H,2-3,16,18-20H2,1H3
InChIKeyKCBCZHFNYFBMLK-UHFFFAOYSA-N
XLogP6.04
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methylamino]methyl]benzene-1,2-diol
CID 18437923
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 18437420
N-[[5-(2H-azirin-3-yl)-3-butyl-2-phenylimidazol-4-yl]methyl]-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)methanamine
CID 142815173
4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile
CID 18438010
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethylsulfanylphenyl)-2-phenylimidazol-4-yl]methyl]methanamine
CID 18437456
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(2-fluorophenyl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 18437411
(1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine
CID 58818079
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine
CID 18437480
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(cyclohexen-1-yl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 58786341
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine
CID 69326652
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine
CID 142815237
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
CID 10175277

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine (CID 175520368) is 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine?
The InChIKey is KCBCZHFNYFBMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-2-3-16-31-24(19-29-18-21-14-15-25-26(17-21)33-20-32-25)27(22-10-6-4-7-11-22)30-28(31)23-12-8-5-9-13-23/h4-15,17,29H,2-3,16,18-20H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine has a molecular weight of 439.56 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 175520368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).