N-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine

C27H29ClN2 — CID 68596023

IUPACN-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine
SMILESCc1cc(/N=C/N2CCCCC2)c(C)cc1Cc1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C27H29ClN2/c1-20-17-27(29-19-30-14-6-3-7-15-30)21(2)16-24(20)18-22-10-12-23(13-11-22)25-8-4-5-9-26(25)28/h4-5,8-13,16-17,19H,3,6-7,14-15,18H2,1-2H3/b29-19+
InChIKeyKTQZZAXSABCXRU-VUTHCHCSSA-N
MW417.00 g/mol
LogP7.36
Rot. Bonds5

About N-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine

N-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine (PubChem CID 68596023) has the molecular formula C27H29ClN2 and a molecular weight of 417.00 g/mol. Its IUPAC name is N-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine.

Molecular Properties

Compound NameN-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine
PubChem CID68596023
Molecular FormulaC27H29ClN2
Molecular Weight417.00 g/mol
Exact Mass416.20
IUPAC NameN-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine
SMILESCc1cc(/N=C/N2CCCCC2)c(C)cc1Cc1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C27H29ClN2/c1-20-17-27(29-19-30-14-6-3-7-15-30)21(2)16-24(20)18-22-10-12-23(13-11-22)25-8-4-5-9-26(25)28/h4-5,8-13,16-17,19H,3,6-7,14-15,18H2,1-2H3/b29-19+
InChIKeyKTQZZAXSABCXRU-VUTHCHCSSA-N
XLogP7.36
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.00
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine?
The IUPAC name of N-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine (CID 68596023) is N-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine.
What is the SMILES notation for N-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine?
The canonical SMILES for N-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine is Cc1cc(/N=C/N2CCCCC2)c(C)cc1Cc1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of N-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine?
The InChIKey is KTQZZAXSABCXRU-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H29ClN2/c1-20-17-27(29-19-30-14-6-3-7-15-30)21(2)16-24(20)18-22-10-12-23(13-11-22)25-8-4-5-9-26(25)28/h4-5,8-13,16-17,19H,3,6-7,14-15,18H2,1-2H3/b29-19+.
What are the key properties of N-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine?
N-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine has a molecular weight of 417.00 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2-chlorophenyl)phenyl]methyl]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine is sourced from PubChem (CID 68596023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).