ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane

C16H28N2 — CID 177351014

IUPACethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane
SMILESCC.CCN1CCCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C14H22N2.C2H6/c1-3-15-9-4-10-16(12-11-15)14-7-5-13(2)6-8-14;1-2/h5-8H,3-4,9-12H2,1-2H3;1-2H3
InChIKeyJCHQIGYIFSKIBL-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.55
Rot. Bonds2

About ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane

ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane (PubChem CID 177351014) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane.

Molecular Properties

Compound Nameethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane
PubChem CID177351014
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Nameethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane
SMILESCC.CCN1CCCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C14H22N2.C2H6/c1-3-15-9-4-10-16(12-11-15)14-7-5-13(2)6-8-14;1-2/h5-8H,3-4,9-12H2,1-2H3;1-2H3
InChIKeyJCHQIGYIFSKIBL-UHFFFAOYSA-N
XLogP3.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane 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-ethyl-4-pyridin-4-yl-1,4-diazepane
CID 121451794
1-ethyl-4-[1-(4-methylphenyl)piperidin-4-yl]piperazine
CID 23383617
1,4-dimethylcyclohexane;1-ethyl-4-(4-ethylphenyl)piperazine;1,4-xylene
CID 167661867
sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate
CID 163265369
1,3-bis(4-methylphenyl)-1,3-diazinane
CID 22020050
ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine
CID 143579449
3-(4-ethyl-1,4-diazepan-1-yl)aniline
CID 22330011
1-ethyl-4-pyridin-3-yl-1,4-diazepane
CID 22478498
1-methyl-4-(4-methylphenyl)-1,4-diazocane
CID 143370715
ethane;1-(4-methylphenyl)pyrrolidine;prop-1-ene
CID 145031830
2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
CID 82113708
1-(2,2-diphenylethyl)-4-(4-methylphenyl)piperazine
CID 90145475

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane?
The IUPAC name of ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane (CID 177351014) is ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane.
What is the SMILES notation for ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane?
The canonical SMILES for ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane is CC.CCN1CCCN(c2ccc(C)cc2)CC1.
What is the InChIKey of ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane?
The InChIKey is JCHQIGYIFSKIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2.C2H6/c1-3-15-9-4-10-16(12-11-15)14-7-5-13(2)6-8-14;1-2/h5-8H,3-4,9-12H2,1-2H3;1-2H3.
What are the key properties of ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane?
ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane has a molecular weight of 248.41 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane is sourced from PubChem (CID 177351014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).