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

C30H30BrN3O4 — CID 18437480

IUPAC1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(Br)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C30H30BrN3O4/c1-2-3-13-34-24(29(31)32-30(34)23-7-5-4-6-8-23)18-33(16-21-9-11-25-27(14-21)37-19-35-25)17-22-10-12-26-28(15-22)38-20-36-26/h4-12,14-15H,2-3,13,16-20H2,1H3
InChIKeyKSYVGOOLXVCHBO-UHFFFAOYSA-N
MW576.49 g/mol
LogP6.77
Rot. Bonds10

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

1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine (PubChem CID 18437480) has the molecular formula C30H30BrN3O4 and a molecular weight of 576.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine
PubChem CID18437480
Molecular FormulaC30H30BrN3O4
Molecular Weight576.49 g/mol
Exact Mass575.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(Br)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C30H30BrN3O4/c1-2-3-13-34-24(29(31)32-30(34)23-7-5-4-6-8-23)18-33(16-21-9-11-25-27(14-21)37-19-35-25)17-22-10-12-26-28(15-22)38-20-36-26/h4-12,14-15H,2-3,13,16-20H2,1H3
InChIKeyKSYVGOOLXVCHBO-UHFFFAOYSA-N
XLogP6.77
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.49
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine
CID 58817894
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
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine
CID 18437427
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-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 142815035
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
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine
CID 66757098
5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile
CID 18438107
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine
CID 18437569
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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine?
The IUPAC name of 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) is 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine is CCCCn1c(-c2ccccc2)nc(Br)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine?
The InChIKey is KSYVGOOLXVCHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN3O4/c1-2-3-13-34-24(29(31)32-30(34)23-7-5-4-6-8-23)18-33(16-21-9-11-25-27(14-21)37-19-35-25)17-22-10-12-26-28(15-22)38-20-36-26/h4-12,14-15H,2-3,13,16-20H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine has a molecular weight of 576.49 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 18437480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).