4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine

C22H27ClFN3O — CID 156563752

IUPAC4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine
SMILESCc1cc(Nc2ccc(Cl)c(F)c2)ccc1NCC1(CN2CCCC2)COC1
InChIInChI=1S/C22H27ClFN3O/c1-16-10-17(26-18-4-6-19(23)20(24)11-18)5-7-21(16)25-12-22(14-28-15-22)13-27-8-2-3-9-27/h4-7,10-11,25-26H,2-3,8-9,12-15H2,1H3
InChIKeyICCCXMJQEVBZAS-UHFFFAOYSA-N
MW403.93 g/mol
LogP5.06
Rot. Bonds7

About 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine

4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine (PubChem CID 156563752) has the molecular formula C22H27ClFN3O and a molecular weight of 403.93 g/mol. Its IUPAC name is 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine
PubChem CID156563752
Molecular FormulaC22H27ClFN3O
Molecular Weight403.93 g/mol
Exact Mass403.18
IUPAC Name4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine
SMILESCc1cc(Nc2ccc(Cl)c(F)c2)ccc1NCC1(CN2CCCC2)COC1
InChIInChI=1S/C22H27ClFN3O/c1-16-10-17(26-18-4-6-19(23)20(24)11-18)5-7-21(16)25-12-22(14-28-15-22)13-27-8-2-3-9-27/h4-7,10-11,25-26H,2-3,8-9,12-15H2,1H3
InChIKeyICCCXMJQEVBZAS-UHFFFAOYSA-N
XLogP5.06
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.93
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

Analyze 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine?
The IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine (CID 156563752) is 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine is Cc1cc(Nc2ccc(Cl)c(F)c2)ccc1NCC1(CN2CCCC2)COC1.
What is the InChIKey of 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine?
The InChIKey is ICCCXMJQEVBZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O/c1-16-10-17(26-18-4-6-19(23)20(24)11-18)5-7-21(16)25-12-22(14-28-15-22)13-27-8-2-3-9-27/h4-7,10-11,25-26H,2-3,8-9,12-15H2,1H3.
What are the key properties of 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine?
4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine has a molecular weight of 403.93 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-3-fluorophenyl)-2-methyl-1-N-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]benzene-1,4-diamine is sourced from PubChem (CID 156563752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).