ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C21H34N4O2 — CID 111155642

IUPACethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCN(CC)c2ccccc2)CC1
InChIInChI=1S/C21H34N4O2/c1-4-24(19-10-7-6-8-11-19)15-9-14-23-21(22-3)25-16-12-18(13-17-25)20(26)27-5-2/h6-8,10-11,18H,4-5,9,12-17H2,1-3H3,(H,22,23)
InChIKeyUNWASHSRJXBQOG-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.75
Rot. Bonds8

About ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155642) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111155642
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Nameethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCN(CC)c2ccccc2)CC1
InChIInChI=1S/C21H34N4O2/c1-4-24(19-10-7-6-8-11-19)15-9-14-23-21(22-3)25-16-12-18(13-17-25)20(26)27-5-2/h6-8,10-11,18H,4-5,9,12-17H2,1-3H3,(H,22,23)
InChIKeyUNWASHSRJXBQOG-UHFFFAOYSA-N
XLogP2.75
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
ethyl 1-[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155227
ethyl 1-[N-[3-(4-benzylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157461
ethyl 1-[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157789
ethyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155754
ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157673
ethyl 1-[N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156722
ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155884
ethyl 1-[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157599
ethyl 1-[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156784
ethyl 1-[N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111511091
ethyl 1-[N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154829

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111155642) is ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCCCN(CC)c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is UNWASHSRJXBQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-4-24(19-10-7-6-8-11-19)15-9-14-23-21(22-3)25-16-12-18(13-17-25)20(26)27-5-2/h6-8,10-11,18H,4-5,9,12-17H2,1-3H3,(H,22,23).
What are the key properties of ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).