N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide

C20H39N5O — CID 145047909

IUPACN,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide
SMILESCC(C)CCNC(=O)C1CCCCC1.CNCCN(C)Cc1cn[nH]c1
InChIInChI=1S/C12H23NO.C8H16N4/c1-10(2)8-9-13-12(14)11-6-4-3-5-7-11;1-9-3-4-12(2)7-8-5-10-11-6-8/h10-11H,3-9H2,1-2H3,(H,13,14);5-6,9H,3-4,7H2,1-2H3,(H,10,11)
InChIKeyILFNKEKBIBSVEZ-UHFFFAOYSA-N
MW365.57 g/mol
LogP2.79
Rot. Bonds9

About N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide

N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide (PubChem CID 145047909) has the molecular formula C20H39N5O and a molecular weight of 365.57 g/mol. Its IUPAC name is N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide
PubChem CID145047909
Molecular FormulaC20H39N5O
Molecular Weight365.57 g/mol
Exact Mass365.32
IUPAC NameN,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide
SMILESCC(C)CCNC(=O)C1CCCCC1.CNCCN(C)Cc1cn[nH]c1
InChIInChI=1S/C12H23NO.C8H16N4/c1-10(2)8-9-13-12(14)11-6-4-3-5-7-11;1-9-3-4-12(2)7-8-5-10-11-6-8/h10-11H,3-9H2,1-2H3,(H,13,14);5-6,9H,3-4,7H2,1-2H3,(H,10,11)
InChIKeyILFNKEKBIBSVEZ-UHFFFAOYSA-N
XLogP2.79
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide
CID 61249302
N-({trans-4-[(methylamino)carbonyl]cyclohexyl}methyl)-1H-pyrazole-4-carboxamide
CID 77082666
1-(cyclohexylcarbonyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-L-prolinamide
CID 86286284
(2R)-2-Amino-2-cyclohexyl-N-[2-(1H-pyrazol-4-YL)ethyl]acetamide
CID 90653977
N-[(2R)-3-cyclobutyl-1-oxo-1-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]propan-2-yl]acetamide
CID 136586537
N-(cyclohexylmethyl)-1H-pyrazole-4-carboxamide
CID 6734414
N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78962898
N-methyl-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932780
4,4-difluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide
CID 81932796
N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932833
4,4-difluoro-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide
CID 81932854
N-[1-(1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103856617

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide?
The IUPAC name of N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide (CID 145047909) is N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide.
What is the SMILES notation for N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide?
The canonical SMILES for N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide is CC(C)CCNC(=O)C1CCCCC1.CNCCN(C)Cc1cn[nH]c1.
What is the InChIKey of N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide?
The InChIKey is ILFNKEKBIBSVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO.C8H16N4/c1-10(2)8-9-13-12(14)11-6-4-3-5-7-11;1-9-3-4-12(2)7-8-5-10-11-6-8/h10-11H,3-9H2,1-2H3,(H,13,14);5-6,9H,3-4,7H2,1-2H3,(H,10,11).
What are the key properties of N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide?
N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide has a molecular weight of 365.57 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine;N-(3-methylbutyl)cyclohexanecarboxamide is sourced from PubChem (CID 145047909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).