1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]methanamine

C31H31ClF3N3O2 — CID 142815046

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(C)c1CN(Cc1ccc2c(c1)OCO2)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C31H31ClF3N3O2/c1-3-4-15-38-26(21(2)36-30(38)23-9-6-5-7-10-23)19-37(17-22-13-14-27-28(16-22)40-20-39-27)18-24-11-8-12-25(29(24)32)31(33,34)35/h5-14,16H,3-4,15,17-20H2,1-2H3
InChIKeyLGYZBBQOLCBKCR-UHFFFAOYSA-N
MW570.06 g/mol
LogP8.26
Rot. Bonds10

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

1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 142815046) has the molecular formula C31H31ClF3N3O2 and a molecular weight of 570.06 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID142815046
Molecular FormulaC31H31ClF3N3O2
Molecular Weight570.06 g/mol
Exact Mass569.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(C)c1CN(Cc1ccc2c(c1)OCO2)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C31H31ClF3N3O2/c1-3-4-15-38-26(21(2)36-30(38)23-9-6-5-7-10-23)19-37(17-22-13-14-27-28(16-22)40-20-39-27)18-24-11-8-12-25(29(24)32)31(33,34)35/h5-14,16H,3-4,15,17-20H2,1-2H3
InChIKeyLGYZBBQOLCBKCR-UHFFFAOYSA-N
XLogP8.26
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.06
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine
CID 18437480
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
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine
CID 58817894
N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 142815134
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine
CID 18437427
1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 142815035
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(2-fluorophenyl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 18437411
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
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
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine
CID 66757098

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]methanamine (CID 142815046) is 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]methanamine is CCCCn1c(-c2ccccc2)nc(C)c1CN(Cc1ccc2c(c1)OCO2)Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is LGYZBBQOLCBKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N3O2/c1-3-4-15-38-26(21(2)36-30(38)23-9-6-5-7-10-23)19-37(17-22-13-14-27-28(16-22)40-20-39-27)18-24-11-8-12-25(29(24)32)31(33,34)35/h5-14,16H,3-4,15,17-20H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 570.06 g/mol, XLogP of 8.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-methyl-2-phenylimidazol-4-yl)methyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 142815046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).