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

C24H46N4O2 — CID 118688389

IUPACN'-[[5-[4,4-dimethyl-3,5-bis(propoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCCOCC1CC(c2[nH]ncc2CN(C)CCNC)CC(COCCC)C1(C)C
InChIInChI=1S/C24H46N4O2/c1-7-11-29-17-21-13-19(14-22(24(21,3)4)18-30-12-8-2)23-20(15-26-27-23)16-28(6)10-9-25-5/h15,19,21-22,25H,7-14,16-18H2,1-6H3,(H,26,27)
InChIKeyWOVIEHIGRJEMRE-UHFFFAOYSA-N
MW422.66 g/mol
LogP4.05
Rot. Bonds14

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

N'-[[5-[4,4-dimethyl-3,5-bis(propoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 118688389) has the molecular formula C24H46N4O2 and a molecular weight of 422.66 g/mol. Its IUPAC name is N'-[[5-[4,4-dimethyl-3,5-bis(propoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-[4,4-dimethyl-3,5-bis(propoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID118688389
Molecular FormulaC24H46N4O2
Molecular Weight422.66 g/mol
Exact Mass422.36
IUPAC NameN'-[[5-[4,4-dimethyl-3,5-bis(propoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCCOCC1CC(c2[nH]ncc2CN(C)CCNC)CC(COCCC)C1(C)C
InChIInChI=1S/C24H46N4O2/c1-7-11-29-17-21-13-19(14-22(24(21,3)4)18-30-12-8-2)23-20(15-26-27-23)16-28(6)10-9-25-5/h15,19,21-22,25H,7-14,16-18H2,1-6H3,(H,26,27)
InChIKeyWOVIEHIGRJEMRE-UHFFFAOYSA-N
XLogP4.05
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.66
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-[4,4-dimethyl-3,5-bis(propoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[[5-[4,4-dimethyl-3,5-bis(propoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 118688389) is N'-[[5-[4,4-dimethyl-3,5-bis(propoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[4,4-dimethyl-3,5-bis(propoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[[5-[4,4-dimethyl-3,5-bis(propoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CCCOCC1CC(c2[nH]ncc2CN(C)CCNC)CC(COCCC)C1(C)C.
What is the InChIKey of N'-[[5-[4,4-dimethyl-3,5-bis(propoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is WOVIEHIGRJEMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4O2/c1-7-11-29-17-21-13-19(14-22(24(21,3)4)18-30-12-8-2)23-20(15-26-27-23)16-28(6)10-9-25-5/h15,19,21-22,25H,7-14,16-18H2,1-6H3,(H,26,27).
What are the key properties of N'-[[5-[4,4-dimethyl-3,5-bis(propoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[[5-[4,4-dimethyl-3,5-bis(propoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 422.66 g/mol, XLogP of 4.05, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[4,4-dimethyl-3,5-bis(propoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 118688389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).