ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C21H31N5O3 — CID 111328818

IUPACethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(N3CCCC3=O)cc2)CC1
InChIInChI=1S/C21H31N5O3/c1-3-29-21(28)25-13-10-17(11-14-25)24-20(22-2)23-15-16-6-8-18(9-7-16)26-12-4-5-19(26)27/h6-9,17H,3-5,10-15H2,1-2H3,(H2,22,23,24)
InChIKeyBMZQZOCQVJSOAP-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.10
Rot. Bonds5

About ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328818) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328818
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Nameethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(N3CCCC3=O)cc2)CC1
InChIInChI=1S/C21H31N5O3/c1-3-29-21(28)25-13-10-17(11-14-25)24-20(22-2)23-15-16-6-8-18(9-7-16)26-12-4-5-19(26)27/h6-9,17H,3-5,10-15H2,1-2H3,(H2,22,23,24)
InChIKeyBMZQZOCQVJSOAP-UHFFFAOYSA-N
XLogP2.10
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.10
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-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111412999
ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329158
tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111414196
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
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111140259
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110985501
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111328818) is ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(N3CCCC3=O)cc2)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is BMZQZOCQVJSOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-3-29-21(28)25-13-10-17(11-14-25)24-20(22-2)23-15-16-6-8-18(9-7-16)26-12-4-5-19(26)27/h6-9,17H,3-5,10-15H2,1-2H3,(H2,22,23,24).
What are the key properties of ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 2.10, 5 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-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).