[3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine

C38H42N4O3 — CID 174481369

IUPAC[3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2cccc(CN)c2)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C38H42N4O3/c1-3-5-19-42-34(37(32-15-9-11-28(20-32)23-39)40-38(42)31-13-7-6-8-14-31)26-41(24-29-12-10-16-33(21-29)43-4-2)25-30-17-18-35-36(22-30)45-27-44-35/h6-18,20-22H,3-5,19,23-27,39H2,1-2H3
InChIKeyVOLDZVHRBHYHLQ-UHFFFAOYSA-N
MW602.78 g/mol
LogP7.81
Rot. Bonds14

About [3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine

[3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine (PubChem CID 174481369) has the molecular formula C38H42N4O3 and a molecular weight of 602.78 g/mol. Its IUPAC name is [3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine
PubChem CID174481369
Molecular FormulaC38H42N4O3
Molecular Weight602.78 g/mol
Exact Mass602.33
IUPAC Name[3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2cccc(CN)c2)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C38H42N4O3/c1-3-5-19-42-34(37(32-15-9-11-28(20-32)23-39)40-38(42)31-13-7-6-8-14-31)26-41(24-29-12-10-16-33(21-29)43-4-2)25-30-17-18-35-36(22-30)45-27-44-35/h6-18,20-22H,3-5,19,23-27,39H2,1-2H3
InChIKeyVOLDZVHRBHYHLQ-UHFFFAOYSA-N
XLogP7.81
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]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-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
CID 10175277
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
CID 18437613
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-ethyl-5-phenylimidazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 58786325
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
CID 18437556
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
CID 18438430
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
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
CID 10218992
N-[[3-butyl-5-(4-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 58818085
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine
CID 69326652
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-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 58818086
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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine?
The IUPAC name of [3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine (CID 174481369) is [3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine.
What is the SMILES notation for [3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine?
The canonical SMILES for [3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine is CCCCn1c(-c2ccccc2)nc(-c2cccc(CN)c2)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of [3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine?
The InChIKey is VOLDZVHRBHYHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O3/c1-3-5-19-42-34(37(32-15-9-11-28(20-32)23-39)40-38(42)31-13-7-6-8-14-31)26-41(24-29-12-10-16-33(21-29)43-4-2)25-30-17-18-35-36(22-30)45-27-44-35/h6-18,20-22H,3-5,19,23-27,39H2,1-2H3.
What are the key properties of [3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine?
[3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine has a molecular weight of 602.78 g/mol, XLogP of 7.81, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine is sourced from PubChem (CID 174481369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).