ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C20H31N5O4 — CID 111329544

IUPACethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCNC(=O)c2cccc(OC)c2)CC1
InChIInChI=1S/C20H31N5O4/c1-4-29-20(27)25-12-8-16(9-13-25)24-19(21-2)23-11-10-22-18(26)15-6-5-7-17(14-15)28-3/h5-7,14,16H,4,8-13H2,1-3H3,(H,22,26)(H2,21,23,24)
InChIKeyFIMYCADYJJEMOQ-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.21
Rot. Bonds7

About ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329544) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329544
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Nameethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCNC(=O)c2cccc(OC)c2)CC1
InChIInChI=1S/C20H31N5O4/c1-4-29-20(27)25-12-8-16(9-13-25)24-19(21-2)23-11-10-22-18(26)15-6-5-7-17(14-15)28-3/h5-7,14,16H,4,8-13H2,1-3H3,(H,22,26)(H2,21,23,24)
InChIKeyFIMYCADYJJEMOQ-UHFFFAOYSA-N
XLogP1.21
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.21
H-Bond Donors ≤ 53
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'}

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Related Compounds

ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328859
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
3-methoxy-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111915458
butyl 4-[(3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 108559738
ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329603
ethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329045
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328019
N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111959713
ethyl 4-[[N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329482
ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329854
3-methoxy-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111211698

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111329544) is ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCCNC(=O)c2cccc(OC)c2)CC1.
What is the InChIKey of ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is FIMYCADYJJEMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4/c1-4-29-20(27)25-12-8-16(9-13-25)24-19(21-2)23-11-10-22-18(26)15-6-5-7-17(14-15)28-3/h5-7,14,16H,4,8-13H2,1-3H3,(H,22,26)(H2,21,23,24).
What are the key properties of ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).