N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine

C38H41N3O3 — CID 18437613

IUPACN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C38H41N3O3/c1-3-5-21-41-34(37(31-14-8-6-9-15-31)39-38(41)32-16-10-7-11-17-32)28-40(26-29-13-12-18-33(24-29)42-4-2)27-30-19-20-35-36(25-30)44-23-22-43-35/h6-20,24-25H,3-5,21-23,26-28H2,1-2H3
InChIKeyZVZXILMLNQNKKV-UHFFFAOYSA-N
MW587.76 g/mol
LogP8.39
Rot. Bonds13

About N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine

N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine (PubChem CID 18437613) has the molecular formula C38H41N3O3 and a molecular weight of 587.76 g/mol. Its IUPAC name is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
PubChem CID18437613
Molecular FormulaC38H41N3O3
Molecular Weight587.76 g/mol
Exact Mass587.31
IUPAC NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C38H41N3O3/c1-3-5-21-41-34(37(31-14-8-6-9-15-31)39-38(41)32-16-10-7-11-17-32)28-40(26-29-13-12-18-33(24-29)42-4-2)27-30-19-20-35-36(25-30)44-23-22-43-35/h6-20,24-25H,3-5,21-23,26-28H2,1-2H3
InChIKeyZVZXILMLNQNKKV-UHFFFAOYSA-N
XLogP8.39
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 58.39
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
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
[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-2-ethyl-5-phenylimidazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 58786325
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-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
CID 18437556
N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 58818086
methyl 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
CID 18438220
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-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]ethanamine
CID 69325927
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

Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine?
The IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine (CID 18437613) is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine.
What is the SMILES notation for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine?
The canonical SMILES for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine?
The InChIKey is ZVZXILMLNQNKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O3/c1-3-5-21-41-34(37(31-14-8-6-9-15-31)39-38(41)32-16-10-7-11-17-32)28-40(26-29-13-12-18-33(24-29)42-4-2)27-30-19-20-35-36(25-30)44-23-22-43-35/h6-20,24-25H,3-5,21-23,26-28H2,1-2H3.
What are the key properties of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine?
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine has a molecular weight of 587.76 g/mol, XLogP of 8.39, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine is sourced from PubChem (CID 18437613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).