N'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C22H42N4O2 — CID 118971599

IUPACN'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCOCC1CC(c2[nH]ncc2CN(C)CCNC)CC(COCC)C1(C)C
InChIInChI=1S/C22H42N4O2/c1-7-27-15-19-11-17(12-20(16-28-8-2)22(19,3)4)21-18(13-24-25-21)14-26(6)10-9-23-5/h13,17,19-20,23H,7-12,14-16H2,1-6H3,(H,24,25)
InChIKeyKRBOTKNTOCJRFA-UHFFFAOYSA-N
MW394.60 g/mol
LogP3.27
Rot. Bonds12

About N'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 118971599) has the molecular formula C22H42N4O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is N'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID118971599
Molecular FormulaC22H42N4O2
Molecular Weight394.60 g/mol
Exact Mass394.33
IUPAC NameN'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCOCC1CC(c2[nH]ncc2CN(C)CCNC)CC(COCC)C1(C)C
InChIInChI=1S/C22H42N4O2/c1-7-27-15-19-11-17(12-20(16-28-8-2)22(19,3)4)21-18(13-24-25-21)14-26(6)10-9-23-5/h13,17,19-20,23H,7-12,14-16H2,1-6H3,(H,24,25)
InChIKeyKRBOTKNTOCJRFA-UHFFFAOYSA-N
XLogP3.27
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 118971599) is N'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CCOCC1CC(c2[nH]ncc2CN(C)CCNC)CC(COCC)C1(C)C.
What is the InChIKey of N'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is KRBOTKNTOCJRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O2/c1-7-27-15-19-11-17(12-20(16-28-8-2)22(19,3)4)21-18(13-24-25-21)14-26(6)10-9-23-5/h13,17,19-20,23H,7-12,14-16H2,1-6H3,(H,24,25).
What are the key properties of N'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 394.60 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[3,5-bis(ethoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 118971599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).