tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate

C20H31N5O4 — CID 176741555

IUPACtert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate
SMILESCOCC/N=C/c1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(N)=O)c1N
InChIInChI=1S/C20H31N5O4/c1-20(2,3)29-19(27)25-10-8-24(9-11-25)16-6-5-14(18(22)26)17(21)15(16)13-23-7-12-28-4/h5-6,13H,7-12,21H2,1-4H3,(H2,22,26)/b23-13+
InChIKeyNQLCLOYNQYLIJF-YDZHTSKRSA-N
MW405.50 g/mol
LogP1.49
Rot. Bonds6

About tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate (PubChem CID 176741555) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate
PubChem CID176741555
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Nametert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate
SMILESCOCC/N=C/c1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(N)=O)c1N
InChIInChI=1S/C20H31N5O4/c1-20(2,3)29-19(27)25-10-8-24(9-11-25)16-6-5-14(18(22)26)17(21)15(16)13-23-7-12-28-4/h5-6,13H,7-12,21H2,1-4H3,(H2,22,26)/b23-13+
InChIKeyNQLCLOYNQYLIJF-YDZHTSKRSA-N
XLogP1.49
TPSA123.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 176741560
tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate
CID 176741633
2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 134582851
tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate
CID 176741514
tert-butyl 4-(7-carbamoyl-2-methylindazol-4-yl)piperazine-1-carboxylate
CID 167501698
tert-butyl 4-[3-amino-4-[[8-fluoro-2-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]carbamoyl]-2-(methyliminomethyl)phenyl]piperazine-1-carboxylate
CID 176741526
tert-butyl 4-[2-[(2-amino-6-bromophenyl)methylideneamino]ethyl]piperazine-1-carboxylate
CID 176681017
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate
CID 167501085
4-amino-6-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]pyrido[3,2-d]pyrimidine-8-carboxamide;tert-butyl piperidine-1-carboxylate
CID 169243039

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate (CID 176741555) is tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate is COCC/N=C/c1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(N)=O)c1N.
What is the InChIKey of tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is NQLCLOYNQYLIJF-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H31N5O4/c1-20(2,3)29-19(27)25-10-8-24(9-11-25)16-6-5-14(18(22)26)17(21)15(16)13-23-7-12-28-4/h5-6,13H,7-12,21H2,1-4H3,(H2,22,26)/b23-13+.
What are the key properties of tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 176741555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).