N'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide

C21H41N5O — CID 145047927

IUPACN'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide
SMILESCC(C)CCNC=O.CN(CCN)Cc1cn[nH]c1C1CCC(C)(C)CC1
InChIInChI=1S/C15H28N4.C6H13NO/c1-15(2)6-4-12(5-7-15)14-13(10-17-18-14)11-19(3)9-8-16;1-6(2)3-4-7-5-8/h10,12H,4-9,11,16H2,1-3H3,(H,17,18);5-6H,3-4H2,1-2H3,(H,7,8)
InChIKeyFLVYPGPNJBQAON-UHFFFAOYSA-N
MW379.59 g/mol
LogP3.26
Rot. Bonds9

About N'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide

N'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide (PubChem CID 145047927) has the molecular formula C21H41N5O and a molecular weight of 379.59 g/mol. Its IUPAC name is N'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide.

Molecular Properties

Compound NameN'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide
PubChem CID145047927
Molecular FormulaC21H41N5O
Molecular Weight379.59 g/mol
Exact Mass379.33
IUPAC NameN'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide
SMILESCC(C)CCNC=O.CN(CCN)Cc1cn[nH]c1C1CCC(C)(C)CC1
InChIInChI=1S/C15H28N4.C6H13NO/c1-15(2)6-4-12(5-7-15)14-13(10-17-18-14)11-19(3)9-8-16;1-6(2)3-4-7-5-8/h10,12H,4-9,11,16H2,1-3H3,(H,17,18);5-6H,3-4H2,1-2H3,(H,7,8)
InChIKeyFLVYPGPNJBQAON-UHFFFAOYSA-N
XLogP3.26
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;formaldehyde;2-methoxy-N-methylethanamine
CID 145047902
N,N'-dimethyl-N'-[(5-spiro[2.5]octan-6-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 118688387
N,N'-dimethyl-N'-[(5-spiro[5.5]undecan-3-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 118685676
8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(2-methylpropyl)-2-azaspiro[4.5]decan-3-one
CID 118688357
N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 90461186
3-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 118688358
N,N'-dimethyl-N'-[[5-(2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 118685683
N,N'-dimethyl-N'-[[5-(1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 118685680
N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 149172491
N'-methyl-N'-[(5-methyl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 162144971
N,N'-dimethyl-N'-[[5-[4-[3-methylbutyl(oxan-4-ylmethyl)amino]cyclohexyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 155129880
4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 138517306

Frequently Asked Questions

What is the IUPAC name of N'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide?
The IUPAC name of N'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide (CID 145047927) is N'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide.
What is the SMILES notation for N'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide?
The canonical SMILES for N'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide is CC(C)CCNC=O.CN(CCN)Cc1cn[nH]c1C1CCC(C)(C)CC1.
What is the InChIKey of N'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide?
The InChIKey is FLVYPGPNJBQAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4.C6H13NO/c1-15(2)6-4-12(5-7-15)14-13(10-17-18-14)11-19(3)9-8-16;1-6(2)3-4-7-5-8/h10,12H,4-9,11,16H2,1-3H3,(H,17,18);5-6H,3-4H2,1-2H3,(H,7,8).
What are the key properties of N'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide?
N'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide has a molecular weight of 379.59 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N-(3-methylbutyl)formamide is sourced from PubChem (CID 145047927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).