3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide

C19H36N6O — CID 111942025

IUPAC3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
SMILESCCN/C(=N\CC(C)Cn1nc(C)cc1C)NCCC(=O)N(CC)CC
InChIInChI=1S/C19H36N6O/c1-7-20-19(21-11-10-18(26)24(8-2)9-3)22-13-15(4)14-25-17(6)12-16(5)23-25/h12,15H,7-11,13-14H2,1-6H3,(H2,20,21,22)
InChIKeyTTXMGAMNIIPDHY-UHFFFAOYSA-N
MW364.54 g/mol
LogP1.95
Rot. Bonds10

About 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide

3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide (PubChem CID 111942025) has the molecular formula C19H36N6O and a molecular weight of 364.54 g/mol. Its IUPAC name is 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
PubChem CID111942025
Molecular FormulaC19H36N6O
Molecular Weight364.54 g/mol
Exact Mass364.30
IUPAC Name3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
SMILESCCN/C(=N\CC(C)Cn1nc(C)cc1C)NCCC(=O)N(CC)CC
InChIInChI=1S/C19H36N6O/c1-7-20-19(21-11-10-18(26)24(8-2)9-3)22-13-15(4)14-25-17(6)12-16(5)23-25/h12,15H,7-11,13-14H2,1-6H3,(H2,20,21,22)
InChIKeyTTXMGAMNIIPDHY-UHFFFAOYSA-N
XLogP1.95
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887163
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627728
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136042
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187274
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180705
1-cyclopropyl-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine
CID 110989297
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)guanidine
CID 111281015
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589265
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111279939
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179237
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111837533
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407768

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
The IUPAC name of 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide (CID 111942025) is 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide is CCN/C(=N\CC(C)Cn1nc(C)cc1C)NCCC(=O)N(CC)CC.
What is the InChIKey of 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
The InChIKey is TTXMGAMNIIPDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O/c1-7-20-19(21-11-10-18(26)24(8-2)9-3)22-13-15(4)14-25-17(6)12-16(5)23-25/h12,15H,7-11,13-14H2,1-6H3,(H2,20,21,22).
What are the key properties of 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide has a molecular weight of 364.54 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide is sourced from PubChem (CID 111942025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).