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

C22H35N5O3S — CID 111981359

IUPACethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCC(C)Sc2ccccc2)CC1
InChIInChI=1S/C22H35N5O3S/c1-5-30-22(29)27-13-11-18(12-14-27)25-21(24-16-20(28)26(3)4)23-15-17(2)31-19-9-7-6-8-10-19/h6-10,17-18H,5,11-16H2,1-4H3,(H2,23,24,25)
InChIKeyCGJNOJPOLUVPTP-UHFFFAOYSA-N
MW449.62 g/mol
LogP2.41
Rot. Bonds8

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

ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111981359) has the molecular formula C22H35N5O3S and a molecular weight of 449.62 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111981359
Molecular FormulaC22H35N5O3S
Molecular Weight449.62 g/mol
Exact Mass449.25
IUPAC Nameethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCC(C)Sc2ccccc2)CC1
InChIInChI=1S/C22H35N5O3S/c1-5-30-22(29)27-13-11-18(12-14-27)25-21(24-16-20(28)26(3)4)23-15-17(2)31-19-9-7-6-8-10-19/h6-10,17-18H,5,11-16H2,1-4H3,(H2,23,24,25)
InChIKeyCGJNOJPOLUVPTP-UHFFFAOYSA-N
XLogP2.41
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111496158
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862957
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040424
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111776995
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111980111
ethyl 4-[[N-[2-(3-chlorophenyl)ethyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862492
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862882
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862439
2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111991177
2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111496178
2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111496187
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111981847

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111981359) is ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCC(C)Sc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is CGJNOJPOLUVPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3S/c1-5-30-22(29)27-13-11-18(12-14-27)25-21(24-16-20(28)26(3)4)23-15-17(2)31-19-9-7-6-8-10-19/h6-10,17-18H,5,11-16H2,1-4H3,(H2,23,24,25).
What are the key properties of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 449.62 g/mol, XLogP of 2.41, 8 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-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111981359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).