(2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine

C20H32Cl2FN3 — CID 70988296

IUPAC(2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine
SMILESCCN(CC[C@H](CNC)c1ccc(Cl)c(Cl)c1)CCN1CCC(F)CC1
InChIInChI=1S/C20H32Cl2FN3/c1-3-25(12-13-26-10-7-18(23)8-11-26)9-6-17(15-24-2)16-4-5-19(21)20(22)14-16/h4-5,14,17-18,24H,3,6-13,15H2,1-2H3/t17-/m1/s1
InChIKeyPOCOBFSRIMCHBM-QGZVFWFLSA-N
MW404.40 g/mol
LogP4.44
Rot. Bonds10

About (2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine

(2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine (PubChem CID 70988296) has the molecular formula C20H32Cl2FN3 and a molecular weight of 404.40 g/mol. Its IUPAC name is (2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound Name(2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine
PubChem CID70988296
Molecular FormulaC20H32Cl2FN3
Molecular Weight404.40 g/mol
Exact Mass403.20
IUPAC Name(2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine
SMILESCCN(CC[C@H](CNC)c1ccc(Cl)c(Cl)c1)CCN1CCC(F)CC1
InChIInChI=1S/C20H32Cl2FN3/c1-3-25(12-13-26-10-7-18(23)8-11-26)9-6-17(15-24-2)16-4-5-19(21)20(22)14-16/h4-5,14,17-18,24H,3,6-13,15H2,1-2H3/t17-/m1/s1
InChIKeyPOCOBFSRIMCHBM-QGZVFWFLSA-N
XLogP4.44
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-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 (2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine?
The IUPAC name of (2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine (CID 70988296) is (2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for (2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine?
The canonical SMILES for (2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine is CCN(CC[C@H](CNC)c1ccc(Cl)c(Cl)c1)CCN1CCC(F)CC1.
What is the InChIKey of (2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine?
The InChIKey is POCOBFSRIMCHBM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H32Cl2FN3/c1-3-25(12-13-26-10-7-18(23)8-11-26)9-6-17(15-24-2)16-4-5-19(21)20(22)14-16/h4-5,14,17-18,24H,3,6-13,15H2,1-2H3/t17-/m1/s1.
What are the key properties of (2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine?
(2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine has a molecular weight of 404.40 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine is sourced from PubChem (CID 70988296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).