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

C20H39ClN4O2 — CID 90462879

IUPACN'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
SMILESCCOCC1(COCC)CCC(c2[nH]ncc2CN(C)CCNC)CC1.Cl
InChIInChI=1S/C20H38N4O2.ClH/c1-5-25-15-20(16-26-6-2)9-7-17(8-10-20)19-18(13-22-23-19)14-24(4)12-11-21-3;/h13,17,21H,5-12,14-16H2,1-4H3,(H,22,23);1H
InChIKeyWRVJUOWIQSTJPE-UHFFFAOYSA-N
MW403.01 g/mol
LogP3.20
Rot. Bonds12

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

N'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride (PubChem CID 90462879) has the molecular formula C20H39ClN4O2 and a molecular weight of 403.01 g/mol. Its IUPAC name is N'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
PubChem CID90462879
Molecular FormulaC20H39ClN4O2
Molecular Weight403.01 g/mol
Exact Mass402.28
IUPAC NameN'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
SMILESCCOCC1(COCC)CCC(c2[nH]ncc2CN(C)CCNC)CC1.Cl
InChIInChI=1S/C20H38N4O2.ClH/c1-5-25-15-20(16-26-6-2)9-7-17(8-10-20)19-18(13-22-23-19)14-24(4)12-11-21-3;/h13,17,21H,5-12,14-16H2,1-4H3,(H,22,23);1H
InChIKeyWRVJUOWIQSTJPE-UHFFFAOYSA-N
XLogP3.20
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.01
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride (CID 90462879) is N'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride is CCOCC1(COCC)CCC(c2[nH]ncc2CN(C)CCNC)CC1.Cl.
What is the InChIKey of N'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride?
The InChIKey is WRVJUOWIQSTJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2.ClH/c1-5-25-15-20(16-26-6-2)9-7-17(8-10-20)19-18(13-22-23-19)14-24(4)12-11-21-3;/h13,17,21H,5-12,14-16H2,1-4H3,(H,22,23);1H.
What are the key properties of N'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride?
N'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride has a molecular weight of 403.01 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 90462879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).