ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate

C22H35N5O4 — CID 111862957

IUPACethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCCOc2ccccc2)CC1
InChIInChI=1S/C22H35N5O4/c1-4-30-22(29)27-14-11-18(12-15-27)25-21(24-17-20(28)26(2)3)23-13-8-16-31-19-9-6-5-7-10-19/h5-7,9-10,18H,4,8,11-17H2,1-3H3,(H2,23,24,25)
InChIKeyYUNQHQQAWVVQLQ-UHFFFAOYSA-N
MW433.55 g/mol
LogP1.70
Rot. Bonds9

About ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111862957) has the molecular formula C22H35N5O4 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111862957
Molecular FormulaC22H35N5O4
Molecular Weight433.55 g/mol
Exact Mass433.27
IUPAC Nameethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCCOc2ccccc2)CC1
InChIInChI=1S/C22H35N5O4/c1-4-30-22(29)27-14-11-18(12-15-27)25-21(24-17-20(28)26(2)3)23-13-8-16-31-19-9-6-5-7-10-19/h5-7,9-10,18H,4,8,11-17H2,1-3H3,(H2,23,24,25)
InChIKeyYUNQHQQAWVVQLQ-UHFFFAOYSA-N
XLogP1.70
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N-(3-cyclohexyloxypropyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111863029
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111776995
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111981359
2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040960
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040424
2-[[(3-ethoxypropylamino)-(3-phenoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363796
ethyl 4-(3-phenoxypropanoylamino)piperidine-1-carboxylate
CID 31542229
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862882
ethyl 4-[[N-[2-(3-chlorophenyl)ethyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862492
ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329603

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111862957) is ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCCOc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is YUNQHQQAWVVQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O4/c1-4-30-22(29)27-14-11-18(12-15-27)25-21(24-17-20(28)26(2)3)23-13-8-16-31-19-9-6-5-7-10-19/h5-7,9-10,18H,4,8,11-17H2,1-3H3,(H2,23,24,25).
What are the key properties of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111862957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).