N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine

C33H41N3OS — CID 69325515

IUPACN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine
SMILESCCCCN(Cc1ccc(OCSC)cc1)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C33H41N3OS/c1-4-6-22-35(24-27-18-20-30(21-19-27)37-26-38-3)25-31-32(28-14-10-8-11-15-28)34-33(36(31)23-7-5-2)29-16-12-9-13-17-29/h8-21H,4-7,22-26H2,1-3H3
InChIKeyKLNJSKPMYZZTTF-UHFFFAOYSA-N
MW527.78 g/mol
LogP8.52
Rot. Bonds15

About N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine

N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine (PubChem CID 69325515) has the molecular formula C33H41N3OS and a molecular weight of 527.78 g/mol. Its IUPAC name is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine
PubChem CID69325515
Molecular FormulaC33H41N3OS
Molecular Weight527.78 g/mol
Exact Mass527.30
IUPAC NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine
SMILESCCCCN(Cc1ccc(OCSC)cc1)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C33H41N3OS/c1-4-6-22-35(24-27-18-20-30(21-19-27)37-26-38-3)25-31-32(28-14-10-8-11-15-28)34-33(36(31)23-7-5-2)29-16-12-9-13-17-29/h8-21H,4-7,22-26H2,1-3H3
InChIKeyKLNJSKPMYZZTTF-UHFFFAOYSA-N
XLogP8.52
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.78
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine with MolForge

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Related Compounds

N-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine
CID 69325654
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 69326108
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
CID 18438337
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-chlorophenyl)methyl]butan-1-amine
CID 69325801
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3,4-difluorophenyl)methyl]butan-1-amine
CID 69327348
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(4-methoxy-3-methylphenyl)methyl]butan-1-amine
CID 18438342
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)butan-1-amine
CID 69325436
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine
CID 69325850
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]butan-1-amine
CID 69326948
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3,5-dichloro-4-methoxyphenyl)methyl]butan-1-amine
CID 18438310
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 69325492
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 69326461

Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine?
The IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine (CID 69325515) is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine?
The canonical SMILES for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine is CCCCN(Cc1ccc(OCSC)cc1)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine?
The InChIKey is KLNJSKPMYZZTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3OS/c1-4-6-22-35(24-27-18-20-30(21-19-27)37-26-38-3)25-31-32(28-14-10-8-11-15-28)34-33(36(31)23-7-5-2)29-16-12-9-13-17-29/h8-21H,4-7,22-26H2,1-3H3.
What are the key properties of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine?
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine has a molecular weight of 527.78 g/mol, XLogP of 8.52, 15 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]-N-[[4-(methylsulfanylmethoxy)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 69325515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).