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

C21H40N4O2 — CID 118688464

IUPACN'-[[5-[3-(ethoxymethyl)-5-(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCOCC1CC(c2[nH]ncc2CN(C)CCNC)CC(COC)C1(C)C
InChIInChI=1S/C21H40N4O2/c1-7-27-15-19-11-16(10-18(14-26-6)21(19,2)3)20-17(12-23-24-20)13-25(5)9-8-22-4/h12,16,18-19,22H,7-11,13-15H2,1-6H3,(H,23,24)
InChIKeyIIFQFCBEBKNJBF-UHFFFAOYSA-N
MW380.58 g/mol
LogP2.88
Rot. Bonds11

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

N'-[[5-[3-(ethoxymethyl)-5-(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 118688464) has the molecular formula C21H40N4O2 and a molecular weight of 380.58 g/mol. Its IUPAC name is N'-[[5-[3-(ethoxymethyl)-5-(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-[3-(ethoxymethyl)-5-(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID118688464
Molecular FormulaC21H40N4O2
Molecular Weight380.58 g/mol
Exact Mass380.32
IUPAC NameN'-[[5-[3-(ethoxymethyl)-5-(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCOCC1CC(c2[nH]ncc2CN(C)CCNC)CC(COC)C1(C)C
InChIInChI=1S/C21H40N4O2/c1-7-27-15-19-11-16(10-18(14-26-6)21(19,2)3)20-17(12-23-24-20)13-25(5)9-8-22-4/h12,16,18-19,22H,7-11,13-15H2,1-6H3,(H,23,24)
InChIKeyIIFQFCBEBKNJBF-UHFFFAOYSA-N
XLogP2.88
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-[3-(ethoxymethyl)-5-(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[[5-[3-(ethoxymethyl)-5-(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 118688464) is N'-[[5-[3-(ethoxymethyl)-5-(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[3-(ethoxymethyl)-5-(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[[5-[3-(ethoxymethyl)-5-(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CCOCC1CC(c2[nH]ncc2CN(C)CCNC)CC(COC)C1(C)C.
What is the InChIKey of N'-[[5-[3-(ethoxymethyl)-5-(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is IIFQFCBEBKNJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2/c1-7-27-15-19-11-16(10-18(14-26-6)21(19,2)3)20-17(12-23-24-20)13-25(5)9-8-22-4/h12,16,18-19,22H,7-11,13-15H2,1-6H3,(H,23,24).
What are the key properties of N'-[[5-[3-(ethoxymethyl)-5-(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[[5-[3-(ethoxymethyl)-5-(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 380.58 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[3-(ethoxymethyl)-5-(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 118688464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).