ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate

C19H30N4O2S — CID 111496158

IUPACethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(C)Sc2ccccc2)CC1
InChIInChI=1S/C19H30N4O2S/c1-4-25-19(24)23-12-10-16(11-13-23)22-18(20-3)21-14-15(2)26-17-8-6-5-7-9-17/h5-9,15-16H,4,10-14H2,1-3H3,(H2,20,21,22)
InChIKeyWFCUGGQEGKCNAA-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.95
Rot. Bonds6

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

ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111496158) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111496158
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Nameethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(C)Sc2ccccc2)CC1
InChIInChI=1S/C19H30N4O2S/c1-4-25-19(24)23-12-10-16(11-13-23)22-18(20-3)21-14-15(2)26-17-8-6-5-7-9-17/h5-9,15-16H,4,10-14H2,1-3H3,(H2,20,21,22)
InChIKeyWFCUGGQEGKCNAA-UHFFFAOYSA-N
XLogP2.95
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.95
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

ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111981359
2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111991177
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329742
ethyl 4-[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327744
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329741
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111991467
ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111830680
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327843
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329164

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111496158) is ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCC(C)Sc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is WFCUGGQEGKCNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-4-25-19(24)23-12-10-16(11-13-23)22-18(20-3)21-14-15(2)26-17-8-6-5-7-9-17/h5-9,15-16H,4,10-14H2,1-3H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 378.54 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111496158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).