N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]methanamine

C37H39F2N3O2 — CID 18437660

IUPACN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc(OC)c(C)c1
InChIInChI=1S/C37H39F2N3O2/c1-4-5-22-42-33(35(30-12-8-6-9-13-30)40-36(42)31-14-10-7-11-15-31)26-41(25-29-18-21-34(43-3)27(2)23-29)24-28-16-19-32(20-17-28)44-37(38)39/h6-21,23,37H,4-5,22,24-26H2,1-3H3
InChIKeyXRLAMQHMLQSKFB-UHFFFAOYSA-N
MW595.73 g/mol
LogP9.14
Rot. Bonds14

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

N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]methanamine (PubChem CID 18437660) has the molecular formula C37H39F2N3O2 and a molecular weight of 595.73 g/mol. Its IUPAC name is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]methanamine.

Molecular Properties

Compound NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]methanamine
PubChem CID18437660
Molecular FormulaC37H39F2N3O2
Molecular Weight595.73 g/mol
Exact Mass595.30
IUPAC NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc(OC)c(C)c1
InChIInChI=1S/C37H39F2N3O2/c1-4-5-22-42-33(35(30-12-8-6-9-13-30)40-36(42)31-14-10-7-11-15-31)26-41(25-29-18-21-34(43-3)27(2)23-29)24-28-16-19-32(20-17-28)44-37(38)39/h6-21,23,37H,4-5,22,24-26H2,1-3H3
InChIKeyXRLAMQHMLQSKFB-UHFFFAOYSA-N
XLogP9.14
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 59.14
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-[(4-methoxy-3-methylphenyl)methyl]methanamine?
The IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]methanamine (CID 18437660) is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]methanamine.
What is the SMILES notation for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]methanamine?
The canonical SMILES for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]methanamine is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc(OC)c(C)c1.
What is the InChIKey of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]methanamine?
The InChIKey is XRLAMQHMLQSKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N3O2/c1-4-5-22-42-33(35(30-12-8-6-9-13-30)40-36(42)31-14-10-7-11-15-31)26-41(25-29-18-21-34(43-3)27(2)23-29)24-28-16-19-32(20-17-28)44-37(38)39/h6-21,23,37H,4-5,22,24-26H2,1-3H3.
What are the key properties of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]methanamine?
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]methanamine has a molecular weight of 595.73 g/mol, XLogP of 9.14, 14 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-[(4-methoxy-3-methylphenyl)methyl]methanamine is sourced from PubChem (CID 18437660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).