N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane

C21H44N4O — CID 145047831

IUPACN,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane
SMILESCC.CCC(C)(C)OC1CCCCC1.CNCCN(C)Cc1cn[nH]c1
InChIInChI=1S/C11H22O.C8H16N4.C2H6/c1-4-11(2,3)12-10-8-6-5-7-9-10;1-9-3-4-12(2)7-8-5-10-11-6-8;1-2/h10H,4-9H2,1-3H3;5-6,9H,3-4,7H2,1-2H3,(H,10,11);1-2H3
InChIKeyFDNLMLXIQAWQRO-UHFFFAOYSA-N
MW368.61 g/mol
LogP4.61
Rot. Bonds8

About N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane

N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane (PubChem CID 145047831) has the molecular formula C21H44N4O and a molecular weight of 368.61 g/mol. Its IUPAC name is N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane.

Molecular Properties

Compound NameN,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane
PubChem CID145047831
Molecular FormulaC21H44N4O
Molecular Weight368.61 g/mol
Exact Mass368.35
IUPAC NameN,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane
SMILESCC.CCC(C)(C)OC1CCCCC1.CNCCN(C)Cc1cn[nH]c1
InChIInChI=1S/C11H22O.C8H16N4.C2H6/c1-4-11(2,3)12-10-8-6-5-7-9-10;1-9-3-4-12(2)7-8-5-10-11-6-8;1-2/h10H,4-9H2,1-3H3;5-6,9H,3-4,7H2,1-2H3,(H,10,11);1-2H3
InChIKeyFDNLMLXIQAWQRO-UHFFFAOYSA-N
XLogP4.61
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane 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,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane?
The IUPAC name of N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane (CID 145047831) is N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane.
What is the SMILES notation for N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane?
The canonical SMILES for N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane is CC.CCC(C)(C)OC1CCCCC1.CNCCN(C)Cc1cn[nH]c1.
What is the InChIKey of N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane?
The InChIKey is FDNLMLXIQAWQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C8H16N4.C2H6/c1-4-11(2,3)12-10-8-6-5-7-9-10;1-9-3-4-12(2)7-8-5-10-11-6-8;1-2/h10H,4-9H2,1-3H3;5-6,9H,3-4,7H2,1-2H3,(H,10,11);1-2H3.
What are the key properties of N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane?
N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane has a molecular weight of 368.61 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;ethane;2-methylbutan-2-yloxycyclohexane is sourced from PubChem (CID 145047831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).