N-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

C21H39N3O2 — CID 148868841

IUPACN-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1C1CC(COC)C(C)(C)C(COC)C1
InChIInChI=1S/C21H39N3O2/c1-7-8-9-24(4)13-17-12-22-23-20(17)16-10-18(14-25-5)21(2,3)19(11-16)15-26-6/h12,16,18-19H,7-11,13-15H2,1-6H3,(H,22,23)
InChIKeyPATIXISWOCCRSW-UHFFFAOYSA-N
MW365.56 g/mol
LogP4.07
Rot. Bonds10

About N-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

N-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 148868841) has the molecular formula C21H39N3O2 and a molecular weight of 365.56 g/mol. Its IUPAC name is N-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
PubChem CID148868841
Molecular FormulaC21H39N3O2
Molecular Weight365.56 g/mol
Exact Mass365.30
IUPAC NameN-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1C1CC(COC)C(C)(C)C(COC)C1
InChIInChI=1S/C21H39N3O2/c1-7-8-9-24(4)13-17-12-22-23-20(17)16-10-18(14-25-5)21(2,3)19(11-16)15-26-6/h12,16,18-19H,7-11,13-15H2,1-6H3,(H,22,23)
InChIKeyPATIXISWOCCRSW-UHFFFAOYSA-N
XLogP4.07
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (CID 148868841) is N-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is CCCCN(C)Cc1cn[nH]c1C1CC(COC)C(C)(C)C(COC)C1.
What is the InChIKey of N-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is PATIXISWOCCRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O2/c1-7-8-9-24(4)13-17-12-22-23-20(17)16-10-18(14-25-5)21(2,3)19(11-16)15-26-6/h12,16,18-19H,7-11,13-15H2,1-6H3,(H,22,23).
What are the key properties of N-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
N-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 365.56 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 148868841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).