N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine

C37H40FN3O — CID 58818086

IUPACN-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2cccc(F)c2)c1CN(Cc1cccc(C)c1)Cc1cccc(OCC)c1
InChIInChI=1S/C37H40FN3O/c1-4-6-21-41-35(36(32-18-12-19-33(38)24-32)39-37(41)31-16-8-7-9-17-31)27-40(25-29-14-10-13-28(3)22-29)26-30-15-11-20-34(23-30)42-5-2/h7-20,22-24H,4-6,21,25-27H2,1-3H3
InChIKeyYEJXKPNDLRDUOI-UHFFFAOYSA-N
MW561.75 g/mol
LogP9.07
Rot. Bonds13

About N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine

N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine (PubChem CID 58818086) has the molecular formula C37H40FN3O and a molecular weight of 561.75 g/mol. Its IUPAC name is N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine.

Molecular Properties

Compound NameN-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
PubChem CID58818086
Molecular FormulaC37H40FN3O
Molecular Weight561.75 g/mol
Exact Mass561.32
IUPAC NameN-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2cccc(F)c2)c1CN(Cc1cccc(C)c1)Cc1cccc(OCC)c1
InChIInChI=1S/C37H40FN3O/c1-4-6-21-41-35(36(32-18-12-19-33(38)24-32)39-37(41)31-16-8-7-9-17-31)27-40(25-29-14-10-13-28(3)22-29)26-30-15-11-20-34(23-30)42-5-2/h7-20,22-24H,4-6,21,25-27H2,1-3H3
InChIKeyYEJXKPNDLRDUOI-UHFFFAOYSA-N
XLogP9.07
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-butyl-5-(4-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 58818085
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-(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-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-(3-methylphenyl)methanamine
CID 58818035
(1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol
CID 142815362
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-[(3-phenoxyphenyl)methyl]propan-1-amine
CID 69325850
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-2,5-diphenylimidazol-4-yl)methyl]-N-[(4-chloro-3-fluorophenyl)methyl]-1-phenylmethanamine
CID 18438536
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-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-ethyl-5-phenylimidazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 58786325

Frequently Asked Questions

What is the IUPAC name of N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine?
The IUPAC name of N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine (CID 58818086) is N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine.
What is the SMILES notation for N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine?
The canonical SMILES for N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine is CCCCn1c(-c2ccccc2)nc(-c2cccc(F)c2)c1CN(Cc1cccc(C)c1)Cc1cccc(OCC)c1.
What is the InChIKey of N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine?
The InChIKey is YEJXKPNDLRDUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN3O/c1-4-6-21-41-35(36(32-18-12-19-33(38)24-32)39-37(41)31-16-8-7-9-17-31)27-40(25-29-14-10-13-28(3)22-29)26-30-15-11-20-34(23-30)42-5-2/h7-20,22-24H,4-6,21,25-27H2,1-3H3.
What are the key properties of N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine?
N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine has a molecular weight of 561.75 g/mol, XLogP of 9.07, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine is sourced from PubChem (CID 58818086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).