N'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine

C20H34N2S — CID 118584861

IUPACN'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine
SMILESCCN(CCNCCCSc1ccccc1)CC1CCCCC1
InChIInChI=1S/C20H34N2S/c1-2-22(18-19-10-5-3-6-11-19)16-15-21-14-9-17-23-20-12-7-4-8-13-20/h4,7-8,12-13,19,21H,2-3,5-6,9-11,14-18H2,1H3
InChIKeyXDAQOQKEWXHVLR-UHFFFAOYSA-N
MW334.57 g/mol
LogP4.66
Rot. Bonds11

About N'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine

N'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine (PubChem CID 118584861) has the molecular formula C20H34N2S and a molecular weight of 334.57 g/mol. Its IUPAC name is N'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine
PubChem CID118584861
Molecular FormulaC20H34N2S
Molecular Weight334.57 g/mol
Exact Mass334.24
IUPAC NameN'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine
SMILESCCN(CCNCCCSc1ccccc1)CC1CCCCC1
InChIInChI=1S/C20H34N2S/c1-2-22(18-19-10-5-3-6-11-19)16-15-21-14-9-17-23-20-12-7-4-8-13-20/h4,7-8,12-13,19,21H,2-3,5-6,9-11,14-18H2,1H3
InChIKeyXDAQOQKEWXHVLR-UHFFFAOYSA-N
XLogP4.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-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 N'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine (CID 118584861) is N'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine is CCN(CCNCCCSc1ccccc1)CC1CCCCC1.
What is the InChIKey of N'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine?
The InChIKey is XDAQOQKEWXHVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2S/c1-2-22(18-19-10-5-3-6-11-19)16-15-21-14-9-17-23-20-12-7-4-8-13-20/h4,7-8,12-13,19,21H,2-3,5-6,9-11,14-18H2,1H3.
What are the key properties of N'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine?
N'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine has a molecular weight of 334.57 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 118584861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).