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

C38H39F2N3O4 — CID 18437556

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2cccc(OCC)c2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C38H39F2N3O4/c1-3-5-20-43-33(36(30-12-9-13-32(22-30)44-4-2)41-37(43)29-10-7-6-8-11-29)25-42(23-27-14-17-31(18-15-27)47-38(39)40)24-28-16-19-34-35(21-28)46-26-45-34/h6-19,21-22,38H,3-5,20,23-26H2,1-2H3
InChIKeyHWSRFOUTSTXMKN-UHFFFAOYSA-N
MW639.74 g/mol
LogP8.95
Rot. Bonds15

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine (PubChem CID 18437556) has the molecular formula C38H39F2N3O4 and a molecular weight of 639.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
PubChem CID18437556
Molecular FormulaC38H39F2N3O4
Molecular Weight639.74 g/mol
Exact Mass639.29
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2cccc(OCC)c2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C38H39F2N3O4/c1-3-5-20-43-33(36(30-12-9-13-32(22-30)44-4-2)41-37(43)29-10-7-6-8-11-29)25-42(23-27-14-17-31(18-15-27)47-38(39)40)24-28-16-19-34-35(21-28)46-26-45-34/h6-19,21-22,38H,3-5,20,23-26H2,1-2H3
InChIKeyHWSRFOUTSTXMKN-UHFFFAOYSA-N
XLogP8.95
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.74
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
CID 18437564
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
CID 10175277
[3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine
CID 174481369
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-5-(1,1-difluoroethyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
CID 142815102
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-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-ethyl-5-phenylimidazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 58786325
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-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine
CID 69326652
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
CID 18438337
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-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
CID 18438430

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine (CID 18437556) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine is CCCCn1c(-c2ccccc2)nc(-c2cccc(OCC)c2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine?
The InChIKey is HWSRFOUTSTXMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F2N3O4/c1-3-5-20-43-33(36(30-12-9-13-32(22-30)44-4-2)41-37(43)29-10-7-6-8-11-29)25-42(23-27-14-17-31(18-15-27)47-38(39)40)24-28-16-19-34-35(21-28)46-26-45-34/h6-19,21-22,38H,3-5,20,23-26H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine has a molecular weight of 639.74 g/mol, XLogP of 8.95, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 18437556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).