2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide

C22H41N7O — CID 109405141

IUPAC2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC(N/C(=N/Cc2c(CC)nn(C)c2CC)NCC)CC1
InChIInChI=1S/C22H41N7O/c1-6-12-24-21(30)16-29-13-10-17(11-14-29)26-22(23-9-4)25-15-18-19(7-2)27-28(5)20(18)8-3/h17H,6-16H2,1-5H3,(H,24,30)(H2,23,25,26)
InChIKeyFLBGHWBMEUKMHE-UHFFFAOYSA-N
MW419.62 g/mol
LogP1.59
Rot. Bonds10

About 2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide

2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide (PubChem CID 109405141) has the molecular formula C22H41N7O and a molecular weight of 419.62 g/mol. Its IUPAC name is 2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
PubChem CID109405141
Molecular FormulaC22H41N7O
Molecular Weight419.62 g/mol
Exact Mass419.34
IUPAC Name2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC(N/C(=N/Cc2c(CC)nn(C)c2CC)NCC)CC1
InChIInChI=1S/C22H41N7O/c1-6-12-24-21(30)16-29-13-10-17(11-14-29)26-22(23-9-4)25-15-18-19(7-2)27-28(5)20(18)8-3/h17H,6-16H2,1-5H3,(H,24,30)(H2,23,25,26)
InChIKeyFLBGHWBMEUKMHE-UHFFFAOYSA-N
XLogP1.59
TPSA86.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 109401071
2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
CID 109404838
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine
CID 109404981
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 109406090
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine
CID 109405327
2-[4-[[N-ethyl-N'-(2-hydroxyethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111990760
2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111978070
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 109403148
2-[4-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111992764
tert-butyl 3-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 109405342
2-[[N-cyclopentyl-N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036500
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 109405731

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide (CID 109405141) is 2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCC(N/C(=N/Cc2c(CC)nn(C)c2CC)NCC)CC1.
What is the InChIKey of 2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The InChIKey is FLBGHWBMEUKMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7O/c1-6-12-24-21(30)16-29-13-10-17(11-14-29)26-22(23-9-4)25-15-18-19(7-2)27-28(5)20(18)8-3/h17H,6-16H2,1-5H3,(H,24,30)(H2,23,25,26).
What are the key properties of 2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide has a molecular weight of 419.62 g/mol, XLogP of 1.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide is sourced from PubChem (CID 109405141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).