N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine

C33H39N3O3 — CID 69326652

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine
SMILESCCCCN(Cc1ccc2c(c1)OCO2)Cc1c(-c2ccccc2)nc(-c2cccc(OC)c2)n1CCCC
InChIInChI=1S/C33H39N3O3/c1-4-6-18-35(22-25-16-17-30-31(20-25)39-24-38-30)23-29-32(26-12-9-8-10-13-26)34-33(36(29)19-7-5-2)27-14-11-15-28(21-27)37-3/h8-17,20-21H,4-7,18-19,22-24H2,1-3H3
InChIKeyIJAOZHCOKKZTHN-UHFFFAOYSA-N
MW525.69 g/mol
LogP7.56
Rot. Bonds13

About N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine (PubChem CID 69326652) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine
PubChem CID69326652
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine
SMILESCCCCN(Cc1ccc2c(c1)OCO2)Cc1c(-c2ccccc2)nc(-c2cccc(OC)c2)n1CCCC
InChIInChI=1S/C33H39N3O3/c1-4-6-18-35(22-25-16-17-30-31(20-25)39-24-38-30)23-29-32(26-12-9-8-10-13-26)34-33(36(29)19-7-5-2)27-14-11-15-28(21-27)37-3/h8-17,20-21H,4-7,18-19,22-24H2,1-3H3
InChIKeyIJAOZHCOKKZTHN-UHFFFAOYSA-N
XLogP7.56
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
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
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]ethanamine
CID 69325927
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-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(4-methoxy-3-methylphenyl)methyl]butan-1-amine
CID 18438342
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
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-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)butan-1-amine
CID 69325436
[3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine
CID 174481369
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
CID 18437556

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine (CID 69326652) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine is CCCCN(Cc1ccc2c(c1)OCO2)Cc1c(-c2ccccc2)nc(-c2cccc(OC)c2)n1CCCC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine?
The InChIKey is IJAOZHCOKKZTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-4-6-18-35(22-25-16-17-30-31(20-25)39-24-38-30)23-29-32(26-12-9-8-10-13-26)34-33(36(29)19-7-5-2)27-14-11-15-28(21-27)37-3/h8-17,20-21H,4-7,18-19,22-24H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine has a molecular weight of 525.69 g/mol, XLogP of 7.56, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 69326652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).