4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline

C26H27Cl4N3 — CID 11049647

IUPAC4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2N(Cc3ccc(Cl)cc3Cl)CCCN2Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H27Cl4N3/c1-31(2)23-10-6-18(7-11-23)26-32(16-19-4-8-21(27)14-24(19)29)12-3-13-33(26)17-20-5-9-22(28)15-25(20)30/h4-11,14-15,26H,3,12-13,16-17H2,1-2H3
InChIKeyGWKYDNMRAUFBDS-UHFFFAOYSA-N
MW523.34 g/mol
LogP7.77
Rot. Bonds6

About 4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline

4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline (PubChem CID 11049647) has the molecular formula C26H27Cl4N3 and a molecular weight of 523.34 g/mol. Its IUPAC name is 4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline
PubChem CID11049647
Molecular FormulaC26H27Cl4N3
Molecular Weight523.34 g/mol
Exact Mass521.10
IUPAC Name4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2N(Cc3ccc(Cl)cc3Cl)CCCN2Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H27Cl4N3/c1-31(2)23-10-6-18(7-11-23)26-32(16-19-4-8-21(27)14-24(19)29)12-3-13-33(26)17-20-5-9-22(28)15-25(20)30/h4-11,14-15,26H,3,12-13,16-17H2,1-2H3
InChIKeyGWKYDNMRAUFBDS-UHFFFAOYSA-N
XLogP7.77
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.34
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,4-dichlorophenyl)methyl]azetidine
CID 127007358
(2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane
CID 92569468
(2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane
CID 92569323
[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
CID 116637812
1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 171323663
4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
CID 59261800
N-[(2,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720305
4-[1-amino-2-(2,4-dichlorophenyl)ethyl]-N,N-dimethylaniline
CID 105132810
(2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane
CID 92569342
(3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one
CID 52881469
(3R)-1-[(2,4-dichlorophenyl)methyl]-3-methylpiperidine
CID 144850667
(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane
CID 98463128

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline (CID 11049647) is 4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2N(Cc3ccc(Cl)cc3Cl)CCCN2Cc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline?
The InChIKey is GWKYDNMRAUFBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl4N3/c1-31(2)23-10-6-18(7-11-23)26-32(16-19-4-8-21(27)14-24(19)29)12-3-13-33(26)17-20-5-9-22(28)15-25(20)30/h4-11,14-15,26H,3,12-13,16-17H2,1-2H3.
What are the key properties of 4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline?
4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline has a molecular weight of 523.34 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 11049647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).