N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine

C29H40ClN3O — CID 58817960

IUPACN-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCCCCn1c(-c2ccccc2C)nc(Cl)c1CN(CCC(C)C)Cc1ccc(OCC)cc1
InChIInChI=1S/C29H40ClN3O/c1-6-8-18-33-27(28(30)31-29(33)26-12-10-9-11-23(26)5)21-32(19-17-22(3)4)20-24-13-15-25(16-14-24)34-7-2/h9-16,22H,6-8,17-21H2,1-5H3
InChIKeyDKICYUOANXYSAE-UHFFFAOYSA-N
MW482.11 g/mol
LogP7.76
Rot. Bonds13

About N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine

N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine (PubChem CID 58817960) has the molecular formula C29H40ClN3O and a molecular weight of 482.11 g/mol. Its IUPAC name is N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine
PubChem CID58817960
Molecular FormulaC29H40ClN3O
Molecular Weight482.11 g/mol
Exact Mass481.29
IUPAC NameN-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCCCCn1c(-c2ccccc2C)nc(Cl)c1CN(CCC(C)C)Cc1ccc(OCC)cc1
InChIInChI=1S/C29H40ClN3O/c1-6-8-18-33-27(28(30)31-29(33)26-12-10-9-11-23(26)5)21-32(19-17-22(3)4)20-24-13-15-25(16-14-24)34-7-2/h9-16,22H,6-8,17-21H2,1-5H3
InChIKeyDKICYUOANXYSAE-UHFFFAOYSA-N
XLogP7.76
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.11
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine (CID 58817960) is N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine is CCCCn1c(-c2ccccc2C)nc(Cl)c1CN(CCC(C)C)Cc1ccc(OCC)cc1.
What is the InChIKey of N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is DKICYUOANXYSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O/c1-6-8-18-33-27(28(30)31-29(33)26-12-10-9-11-23(26)5)21-32(19-17-22(3)4)20-24-13-15-25(16-14-24)34-7-2/h9-16,22H,6-8,17-21H2,1-5H3.
What are the key properties of N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine?
N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 482.11 g/mol, XLogP of 7.76, 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-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 58817960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).