N-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine

C27H28ClN3 — CID 24745174

IUPACN-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1ccc(C(c2ccccc2)(c2ccc(Cl)cc2)n2ccnc2)cc1
InChIInChI=1S/C27H28ClN3/c1-3-30(4-2)20-22-10-12-24(13-11-22)27(31-19-18-29-21-31,23-8-6-5-7-9-23)25-14-16-26(28)17-15-25/h5-19,21H,3-4,20H2,1-2H3
InChIKeyYJIZZBOMVWCSDY-UHFFFAOYSA-N
MW430.00 g/mol
LogP6.22
Rot. Bonds8

About N-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine

N-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine (PubChem CID 24745174) has the molecular formula C27H28ClN3 and a molecular weight of 430.00 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine
PubChem CID24745174
Molecular FormulaC27H28ClN3
Molecular Weight430.00 g/mol
Exact Mass429.20
IUPAC NameN-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1ccc(C(c2ccccc2)(c2ccc(Cl)cc2)n2ccnc2)cc1
InChIInChI=1S/C27H28ClN3/c1-3-30(4-2)20-22-10-12-24(13-11-22)27(31-19-18-29-21-31,23-8-6-5-7-9-23)25-14-16-26(28)17-15-25/h5-19,21H,3-4,20H2,1-2H3
InChIKeyYJIZZBOMVWCSDY-UHFFFAOYSA-N
XLogP6.22
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.00
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine (CID 24745174) is N-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine is CCN(CC)Cc1ccc(C(c2ccccc2)(c2ccc(Cl)cc2)n2ccnc2)cc1.
What is the InChIKey of N-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine?
The InChIKey is YJIZZBOMVWCSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3/c1-3-30(4-2)20-22-10-12-24(13-11-22)27(31-19-18-29-21-31,23-8-6-5-7-9-23)25-14-16-26(28)17-15-25/h5-19,21H,3-4,20H2,1-2H3.
What are the key properties of N-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine?
N-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine has a molecular weight of 430.00 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine is sourced from PubChem (CID 24745174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).