N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine

C38H38F2N4O — CID 140576048

IUPACN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc2c(c1)CCC=N2
InChIInChI=1S/C38H38F2N4O/c1-2-3-23-44-35(36(30-11-6-4-7-12-30)42-37(44)31-13-8-5-9-14-31)27-43(25-28-16-19-33(20-17-28)45-38(39)40)26-29-18-21-34-32(24-29)15-10-22-41-34/h4-9,11-14,16-22,24,38H,2-3,10,15,23,25-27H2,1H3
InChIKeyBAEJQNRVGABKCE-UHFFFAOYSA-N
MW604.75 g/mol
LogP9.47
Rot. Bonds13

About N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine

N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine (PubChem CID 140576048) has the molecular formula C38H38F2N4O and a molecular weight of 604.75 g/mol. Its IUPAC name is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine
PubChem CID140576048
Molecular FormulaC38H38F2N4O
Molecular Weight604.75 g/mol
Exact Mass604.30
IUPAC NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc2c(c1)CCC=N2
InChIInChI=1S/C38H38F2N4O/c1-2-3-23-44-35(36(30-11-6-4-7-12-30)42-37(44)31-13-8-5-9-14-31)27-43(25-28-16-19-33(20-17-28)45-38(39)40)26-29-18-21-34-32(24-29)15-10-22-41-34/h4-9,11-14,16-22,24,38H,2-3,10,15,23,25-27H2,1H3
InChIKeyBAEJQNRVGABKCE-UHFFFAOYSA-N
XLogP9.47
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine?
The IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine (CID 140576048) is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine.
What is the SMILES notation for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine?
The canonical SMILES for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc2c(c1)CCC=N2.
What is the InChIKey of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine?
The InChIKey is BAEJQNRVGABKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N4O/c1-2-3-23-44-35(36(30-11-6-4-7-12-30)42-37(44)31-13-8-5-9-14-31)27-43(25-28-16-19-33(20-17-28)45-38(39)40)26-29-18-21-34-32(24-29)15-10-22-41-34/h4-9,11-14,16-22,24,38H,2-3,10,15,23,25-27H2,1H3.
What are the key properties of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine?
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine has a molecular weight of 604.75 g/mol, XLogP of 9.47, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydroquinolin-6-ylmethyl)methanamine is sourced from PubChem (CID 140576048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).