ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate

C26H32N4O5 — CID 173161311

IUPACethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCC)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1
InChIInChI=1S/C26H32N4O5/c1-3-8-22(35-21-10-7-9-18(17-21)24(27)29-26(33)34-4-2)25(32)28-19-12-14-20(15-13-19)30-16-6-5-11-23(30)31/h7,9-10,12-15,17,22H,3-6,8,11,16H2,1-2H3,(H,28,32)(H2,27,29,33)
InChIKeyDVSCADSHBQOGJK-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.46
Rot. Bonds9

About ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate

ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate (PubChem CID 173161311) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate
PubChem CID173161311
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Nameethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCC)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1
InChIInChI=1S/C26H32N4O5/c1-3-8-22(35-21-10-7-9-18(17-21)24(27)29-26(33)34-4-2)25(32)28-19-12-14-20(15-13-19)30-16-6-5-11-23(30)31/h7,9-10,12-15,17,22H,3-6,8,11,16H2,1-2H3,(H,28,32)(H2,27,29,33)
InChIKeyDVSCADSHBQOGJK-UHFFFAOYSA-N
XLogP4.46
TPSA120.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide
CID 10223170
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
[(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate
CID 58962780
2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide
CID 69338531
2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide
CID 91444985
[1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate
CID 141059156
(2S)-2-(3-methoxyphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 28632081
2-(3-carbamimidoylphenoxy)-N-(4-morpholin-4-ylphenyl)pentanamide
CID 10200785
2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337970
(2S)-2-(3-methylphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 92681474
2-[3-(aminomethyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337127
(2R)-2-(2-methylphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 94027340

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate?
The IUPAC name of ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate (CID 173161311) is ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate.
What is the SMILES notation for ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate?
The canonical SMILES for ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCC)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1.
What is the InChIKey of ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate?
The InChIKey is DVSCADSHBQOGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-3-8-22(35-21-10-7-9-18(17-21)24(27)29-26(33)34-4-2)25(32)28-19-12-14-20(15-13-19)30-16-6-5-11-23(30)31/h7,9-10,12-15,17,22H,3-6,8,11,16H2,1-2H3,(H,28,32)(H2,27,29,33).
What are the key properties of ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate?
ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate has a molecular weight of 480.57 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate is sourced from PubChem (CID 173161311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).