ethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate

C16H27N3O2 — CID 75533317

IUPACethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
SMILESC=CC/N=C(/NC1CC1C)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C16H27N3O2/c1-4-8-17-16(18-14-11-12(14)3)19-9-6-13(7-10-19)15(20)21-5-2/h4,12-14H,1,5-11H2,2-3H3,(H,17,18)
InChIKeyDPOJCLLLPJUFJK-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.80
Rot. Bonds5

About ethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 75533317) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID75533317
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nameethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
SMILESC=CC/N=C(/NC1CC1C)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C16H27N3O2/c1-4-8-17-16(18-14-11-12(14)3)19-9-6-13(7-10-19)15(20)21-5-2/h4,12-14H,1,5-11H2,2-3H3,(H,17,18)
InChIKeyDPOJCLLLPJUFJK-UHFFFAOYSA-N
XLogP1.80
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[N'-ethyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155837
methyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111254125
ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate
CID 4678232
ethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119130245
ethyl 1-[4-oxo-4-(prop-2-enylamino)butanoyl]piperidine-4-carboxylate
CID 3687812
ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
CID 111156397
ethyl 1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]piperidine-4-carboxylate
CID 95605349
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
ethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156315
ethyl 1-(methylcarbamoyl)piperidine-4-carboxylate
CID 13106482
ethyl 1-(N'-ethylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 111157305

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate (CID 75533317) is ethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate is C=CC/N=C(/NC1CC1C)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is DPOJCLLLPJUFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-8-17-16(18-14-11-12(14)3)19-9-6-13(7-10-19)15(20)21-5-2/h4,12-14H,1,5-11H2,2-3H3,(H,17,18).
What are the key properties of ethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 75533317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).