ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

C22H37N5O2 — CID 111328392

IUPACethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCCc1ccc(N(C)C)cc1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H37N5O2/c1-5-23-21(25-19-13-16-27(17-14-19)22(28)29-6-2)24-15-7-8-18-9-11-20(12-10-18)26(3)4/h9-12,19H,5-8,13-17H2,1-4H3,(H2,23,24,25)
InChIKeyGFVKMRRYAOEQCE-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.86
Rot. Bonds8

About ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328392) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328392
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Nameethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCCc1ccc(N(C)C)cc1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H37N5O2/c1-5-23-21(25-19-13-16-27(17-14-19)22(28)29-6-2)24-15-7-8-18-9-11-20(12-10-18)26(3)4/h9-12,19H,5-8,13-17H2,1-4H3,(H2,23,24,25)
InChIKeyGFVKMRRYAOEQCE-UHFFFAOYSA-N
XLogP2.86
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 4-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329465
ethyl 4-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329394
ethyl 4-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329156
ethyl 4-[[N'-[[4-(dimethylamino)-2-methylphenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111795957
ethyl 4-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327553
ethyl 4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]piperidine-1-carboxylate
CID 38949283
ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329148
ethyl 4-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327522
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328215
ethyl 4-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775214

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111328392) is ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CCCc1ccc(N(C)C)cc1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is GFVKMRRYAOEQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-5-23-21(25-19-13-16-27(17-14-19)22(28)29-6-2)24-15-7-8-18-9-11-20(12-10-18)26(3)4/h9-12,19H,5-8,13-17H2,1-4H3,(H2,23,24,25).
What are the key properties of ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).