ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate

C19H38N4O3 — CID 111789922

IUPACethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(CCO)CC(C)C)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H38N4O3/c1-5-20-18(21-14-16(9-12-24)13-15(3)4)22-17-7-10-23(11-8-17)19(25)26-6-2/h15-17,24H,5-14H2,1-4H3,(H2,20,21,22)
InChIKeyPMPOHPZZOBREJJ-UHFFFAOYSA-N
MW370.54 g/mol
LogP2.21
Rot. Bonds9

About ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111789922) has the molecular formula C19H38N4O3 and a molecular weight of 370.54 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111789922
Molecular FormulaC19H38N4O3
Molecular Weight370.54 g/mol
Exact Mass370.29
IUPAC Nameethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(CCO)CC(C)C)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H38N4O3/c1-5-20-18(21-14-16(9-12-24)13-15(3)4)22-17-7-10-23(11-8-17)19(25)26-6-2/h15-17,24H,5-14H2,1-4H3,(H2,20,21,22)
InChIKeyPMPOHPZZOBREJJ-UHFFFAOYSA-N
XLogP2.21
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328471
ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328742
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111789911
ethyl 4-[[N'-[2-cyclohexyl-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327652
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(4-methylcyclohexyl)guanidine
CID 111789890
1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111546712
ethyl 4-[[N'-[2-cyclohexyl-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327651
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111715294
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111788511
ethyl 4-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328441
ethyl 4-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775214
ethyl 4-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327522

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111789922) is ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CC(CCO)CC(C)C)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is PMPOHPZZOBREJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O3/c1-5-20-18(21-14-16(9-12-24)13-15(3)4)22-17-7-10-23(11-8-17)19(25)26-6-2/h15-17,24H,5-14H2,1-4H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 370.54 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111789922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).