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

C19H28N4O2S — CID 111810218

IUPACethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2(Sc3ccccc3)CC2)CC1
InChIInChI=1S/C19H28N4O2S/c1-2-25-18(24)23-12-8-15(9-13-23)22-17(20)21-14-19(10-11-19)26-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H3,20,21,22)
InChIKeyMMGAZLVTDKTVCK-UHFFFAOYSA-N
MW376.53 g/mol
LogP2.84
Rot. Bonds6

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

ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111810218) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111810218
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Nameethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2(Sc3ccccc3)CC2)CC1
InChIInChI=1S/C19H28N4O2S/c1-2-25-18(24)23-12-8-15(9-13-23)22-17(20)21-14-19(10-11-19)26-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H3,20,21,22)
InChIKeyMMGAZLVTDKTVCK-UHFFFAOYSA-N
XLogP2.84
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.84
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'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110004826
ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042717
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111809840
ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111812822
ethyl 4-[[N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111074326
1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine
CID 111858286
ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111812094
ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111078737
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111812093
1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine;hydroiodide
CID 111858285

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111810218) is ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC2(Sc3ccccc3)CC2)CC1.
What is the InChIKey of ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is MMGAZLVTDKTVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-2-25-18(24)23-12-8-15(9-13-23)22-17(20)21-14-19(10-11-19)26-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H3,20,21,22).
What are the key properties of ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 376.53 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111810218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).