[(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate

C25H30N4O6 — CID 58962780

IUPAC[(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate
SMILESCCCC(Oc1cccc(/C(N)=N/OC(=O)OC)c1)C(=O)Nc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C25H30N4O6/c1-3-7-21(34-20-9-6-8-17(16-20)23(26)28-35-25(32)33-2)24(31)27-18-11-13-19(14-12-18)29-15-5-4-10-22(29)30/h6,8-9,11-14,16,21H,3-5,7,10,15H2,1-2H3,(H2,26,28)(H,27,31)
InChIKeyLGEORZNITYQHIH-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.79
Rot. Bonds9

About [(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate

[(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate (PubChem CID 58962780) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is [(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate.

Molecular Properties

Compound Name[(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate
PubChem CID58962780
Molecular FormulaC25H30N4O6
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name[(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate
SMILESCCCC(Oc1cccc(/C(N)=N/OC(=O)OC)c1)C(=O)Nc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C25H30N4O6/c1-3-7-21(34-20-9-6-8-17(16-20)23(26)28-35-25(32)33-2)24(31)27-18-11-13-19(14-12-18)29-15-5-4-10-22(29)30/h6,8-9,11-14,16,21H,3-5,7,10,15H2,1-2H3,(H2,26,28)(H,27,31)
InChIKeyLGEORZNITYQHIH-UHFFFAOYSA-N
XLogP3.79
TPSA132.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide
CID 10223170
2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide
CID 91444985
ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate
CID 173161311
(2S)-2-(3-methoxyphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 28632081
2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate
CID 159298852
2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide
CID 69338531
[1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate
CID 141059156
2-(3-methoxyphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 132761519
(2S)-2-(3-methylphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 92681474
2-(3-carbamimidoylphenoxy)-N-(4-morpholin-4-ylphenyl)pentanamide
CID 10200785
(2S)-2-(3-chlorophenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 36569893
2-[3-(aminomethyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337127

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate?
The IUPAC name of [(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate (CID 58962780) is [(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate.
What is the SMILES notation for [(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate?
The canonical SMILES for [(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate is CCCC(Oc1cccc(/C(N)=N/OC(=O)OC)c1)C(=O)Nc1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of [(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate?
The InChIKey is LGEORZNITYQHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-3-7-21(34-20-9-6-8-17(16-20)23(26)28-35-25(32)33-2)24(31)27-18-11-13-19(14-12-18)29-15-5-4-10-22(29)30/h6,8-9,11-14,16,21H,3-5,7,10,15H2,1-2H3,(H2,26,28)(H,27,31).
What are the key properties of [(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate?
[(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate has a molecular weight of 482.54 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate is sourced from PubChem (CID 58962780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).