ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C22H37N5O2 — CID 111329158

IUPACethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(CN(CC)CC)cc2)CC1
InChIInChI=1S/C22H37N5O2/c1-5-26(6-2)17-19-10-8-18(9-11-19)16-24-21(23-4)25-20-12-14-27(15-13-20)22(28)29-7-3/h8-11,20H,5-7,12-17H2,1-4H3,(H2,23,24,25)
InChIKeyFCLRBEOTTLIROJ-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.81
Rot. Bonds8

About ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329158) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329158
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Nameethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(CN(CC)CC)cc2)CC1
InChIInChI=1S/C22H37N5O2/c1-5-26(6-2)17-19-10-8-18(9-11-19)16-24-21(23-4)25-20-12-14-27(15-13-20)22(28)29-7-3/h8-11,20H,5-7,12-17H2,1-4H3,(H2,23,24,25)
InChIKeyFCLRBEOTTLIROJ-UHFFFAOYSA-N
XLogP2.81
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.81
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-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N-[(4-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327855
ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327149
ethyl 4-[[N'-methyl-N-[(4-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327538
ethyl 4-[[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327614
ethyl 4-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328556
ethyl 4-[[N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111795968
ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328818
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740
ethyl 4-[[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327502
ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327320

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111329158) is ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(CN(CC)CC)cc2)CC1.
What is the InChIKey of ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is FCLRBEOTTLIROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-5-26(6-2)17-19-10-8-18(9-11-19)16-24-21(23-4)25-20-12-14-27(15-13-20)22(28)29-7-3/h8-11,20H,5-7,12-17H2,1-4H3,(H2,23,24,25).
What are the key properties of ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).