ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate

C21H30N6O4 — CID 111164689

IUPACethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)CC1
InChIInChI=1S/C21H30N6O4/c1-3-31-21(30)26-12-10-25(11-13-26)20(22-2)24-14-16-4-6-17(7-5-16)19(29)27-9-8-23-18(28)15-27/h4-7H,3,8-15H2,1-2H3,(H,22,24)(H,23,28)
InChIKeyGWMWYPBXSIIVRR-UHFFFAOYSA-N
MW430.51 g/mol
LogP0.11
Rot. Bonds4

About ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111164689) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111164689
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Nameethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)CC1
InChIInChI=1S/C21H30N6O4/c1-3-31-21(30)26-12-10-25(11-13-26)20(22-2)24-14-16-4-6-17(7-5-16)19(29)27-9-8-23-18(28)15-27/h4-7H,3,8-15H2,1-2H3,(H,22,24)(H,23,28)
InChIKeyGWMWYPBXSIIVRR-UHFFFAOYSA-N
XLogP0.11
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 50.11
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

3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119143589
1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 110952096
N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724339
N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263779
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005
(2R)-2-amino-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 119283789
2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111180963
(2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide
CID 119283797
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111283250
ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162764
1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109495828
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111307530

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111164689) is ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)CC1.
What is the InChIKey of ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is GWMWYPBXSIIVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-3-31-21(30)26-12-10-25(11-13-26)20(22-2)24-14-16-4-6-17(7-5-16)19(29)27-9-8-23-18(28)15-27/h4-7H,3,8-15H2,1-2H3,(H,22,24)(H,23,28).
What are the key properties of ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111164689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).