ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C20H35N7O3 — CID 110037067

IUPACethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/Cc2cn(C)nc2CC)NCC(=O)N(C)C)CC1
InChIInChI=1S/C20H35N7O3/c1-6-17-15(14-26(5)24-17)12-21-19(22-13-18(28)25(3)4)23-16-8-10-27(11-9-16)20(29)30-7-2/h14,16H,6-13H2,1-5H3,(H2,21,22,23)
InChIKeyITTVPQZANQBWFE-UHFFFAOYSA-N
MW421.55 g/mol
LogP0.73
Rot. Bonds7

About ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 110037067) has the molecular formula C20H35N7O3 and a molecular weight of 421.55 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID110037067
Molecular FormulaC20H35N7O3
Molecular Weight421.55 g/mol
Exact Mass421.28
IUPAC Nameethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/Cc2cn(C)nc2CC)NCC(=O)N(C)C)CC1
InChIInChI=1S/C20H35N7O3/c1-6-17-15(14-26(5)24-17)12-21-19(22-13-18(28)25(3)4)23-16-8-10-27(11-9-16)20(29)30-7-2/h14,16H,6-13H2,1-5H3,(H2,21,22,23)
InChIKeyITTVPQZANQBWFE-UHFFFAOYSA-N
XLogP0.73
TPSA104.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111861364
2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036630
2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110037057
ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111330216
ethyl 4-[[N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328850
2-[[N-cyclopentyl-N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036500
ethyl 4-[[N'-[[4-(dimethylamino)-2-methylphenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111795957
ethyl 4-[[N-ethyl-N'-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111967522
ethyl 4-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327591
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111776995
ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329228
N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide
CID 110035725

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 110037067) is ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/Cc2cn(C)nc2CC)NCC(=O)N(C)C)CC1.
What is the InChIKey of ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is ITTVPQZANQBWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O3/c1-6-17-15(14-26(5)24-17)12-21-19(22-13-18(28)25(3)4)23-16-8-10-27(11-9-16)20(29)30-7-2/h14,16H,6-13H2,1-5H3,(H2,21,22,23).
What are the key properties of ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 421.55 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 110037067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).