ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C24H32N4O3 — CID 111329582

IUPACethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C24H32N4O3/c1-3-30-24(29)28-14-12-21(13-15-28)27-23(25-2)26-17-20-10-7-11-22(16-20)31-18-19-8-5-4-6-9-19/h4-11,16,21H,3,12-15,17-18H2,1-2H3,(H2,25,26,27)
InChIKeyCUGAMHIEOIGABN-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.55
Rot. Bonds7

About ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329582) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329582
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Nameethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C24H32N4O3/c1-3-30-24(29)28-14-12-21(13-15-28)27-23(25-2)26-17-20-10-7-11-22(16-20)31-18-19-8-5-4-6-9-19/h4-11,16,21H,3,12-15,17-18H2,1-2H3,(H2,25,26,27)
InChIKeyCUGAMHIEOIGABN-UHFFFAOYSA-N
XLogP3.55
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.55
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'-methyl-N-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327432
ethyl 4-[[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328920
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329897
ethyl 4-[[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327614
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740
ethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328531
ethyl 4-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330119
ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327149
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
ethyl 4-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328556

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111329582) is ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCc2cccc(OCc3ccccc3)c2)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is CUGAMHIEOIGABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-3-30-24(29)28-14-12-21(13-15-28)27-23(25-2)26-17-20-10-7-11-22(16-20)31-18-19-8-5-4-6-9-19/h4-11,16,21H,3,12-15,17-18H2,1-2H3,(H2,25,26,27).
What are the key properties of ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 3.55, 7 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-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).