N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine

C29H32ClN3 — CID 69326113

IUPACN-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine
SMILESCCCCn1c(CN(CCc2ccccc2)Cc2ccccc2Cl)cnc1-c1ccccc1
InChIInChI=1S/C29H32ClN3/c1-2-3-19-33-27(21-31-29(33)25-14-8-5-9-15-25)23-32(20-18-24-12-6-4-7-13-24)22-26-16-10-11-17-28(26)30/h4-17,21H,2-3,18-20,22-23H2,1H3
InChIKeySGIIODQQSAZNKB-UHFFFAOYSA-N
MW458.05 g/mol
LogP7.25
Rot. Bonds11

About N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine

N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine (PubChem CID 69326113) has the molecular formula C29H32ClN3 and a molecular weight of 458.05 g/mol. Its IUPAC name is N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine
PubChem CID69326113
Molecular FormulaC29H32ClN3
Molecular Weight458.05 g/mol
Exact Mass457.23
IUPAC NameN-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine
SMILESCCCCn1c(CN(CCc2ccccc2)Cc2ccccc2Cl)cnc1-c1ccccc1
InChIInChI=1S/C29H32ClN3/c1-2-3-19-33-27(21-31-29(33)25-14-8-5-9-15-25)23-32(20-18-24-12-6-4-7-13-24)22-26-16-10-11-17-28(26)30/h4-17,21H,2-3,18-20,22-23H2,1H3
InChIKeySGIIODQQSAZNKB-UHFFFAOYSA-N
XLogP7.25
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.05
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine?
The IUPAC name of N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine (CID 69326113) is N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine is CCCCn1c(CN(CCc2ccccc2)Cc2ccccc2Cl)cnc1-c1ccccc1.
What is the InChIKey of N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine?
The InChIKey is SGIIODQQSAZNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3/c1-2-3-19-33-27(21-31-29(33)25-14-8-5-9-15-25)23-32(20-18-24-12-6-4-7-13-24)22-26-16-10-11-17-28(26)30/h4-17,21H,2-3,18-20,22-23H2,1H3.
What are the key properties of N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine?
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine has a molecular weight of 458.05 g/mol, XLogP of 7.25, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine is sourced from PubChem (CID 69326113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).