ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

C19H30N4O3 — CID 111820702

IUPACethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)Oc2cccc(C)c2)CC1
InChIInChI=1S/C19H30N4O3/c1-4-25-19(24)23-10-8-16(9-11-23)22-18(20)21-13-15(3)26-17-7-5-6-14(2)12-17/h5-7,12,15-16H,4,8-11,13H2,1-3H3,(H3,20,21,22)
InChIKeyZINFFMABBISZGL-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.29
Rot. Bonds6

About ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111820702) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111820702
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Nameethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)Oc2cccc(C)c2)CC1
InChIInChI=1S/C19H30N4O3/c1-4-25-19(24)23-10-8-16(9-11-23)22-18(20)21-13-15(3)26-17-7-5-6-14(2)12-17/h5-7,12,15-16H,4,8-11,13H2,1-3H3,(H3,20,21,22)
InChIKeyZINFFMABBISZGL-UHFFFAOYSA-N
XLogP2.29
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
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

1-cyclohexyl-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685305
ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111516211
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111788511
ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111030448
ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111030447
ethyl 4-[[N'-[3-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111816962
ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111055369
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814089
ethyl 4-[[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820078
ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111097990

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111820702) is ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC(C)Oc2cccc(C)c2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is ZINFFMABBISZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-4-25-19(24)23-10-8-16(9-11-23)22-18(20)21-13-15(3)26-17-7-5-6-14(2)12-17/h5-7,12,15-16H,4,8-11,13H2,1-3H3,(H3,20,21,22).
What are the key properties of ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111820702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).