[[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate

C26H29N3O7 — CID 173315108

IUPAC[[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate
SMILESCC(CC(=O)c1ccc(C=NNC(=O)OCOC(=O)c2ccccc2)cc1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C26H29N3O7/c1-18(24(32)29-13-11-22(30)12-14-29)15-23(31)20-9-7-19(8-10-20)16-27-28-26(34)36-17-35-25(33)21-5-3-2-4-6-21/h2-10,16,18,22,30H,11-15,17H2,1H3,(H,28,34)
InChIKeySEVXJTODCOFAHI-UHFFFAOYSA-N
MW495.53 g/mol
LogP2.75
Rot. Bonds9

About [[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate

[[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate (PubChem CID 173315108) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is [[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate.

Molecular Properties

Compound Name[[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate
PubChem CID173315108
Molecular FormulaC26H29N3O7
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Name[[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate
SMILESCC(CC(=O)c1ccc(C=NNC(=O)OCOC(=O)c2ccccc2)cc1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C26H29N3O7/c1-18(24(32)29-13-11-22(30)12-14-29)15-23(31)20-9-7-19(8-10-20)16-27-28-26(34)36-17-35-25(33)21-5-3-2-4-6-21/h2-10,16,18,22,30H,11-15,17H2,1H3,(H,28,34)
InChIKeySEVXJTODCOFAHI-UHFFFAOYSA-N
XLogP2.75
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate with MolForge

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Related Compounds

[[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate
CID 54076506
N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide
CID 173315002
[(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate
CID 19691795
[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl] benzoate
CID 14033062
ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate
CID 90120945
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 6861608
4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 23291014
2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
CID 19691661
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxypropan-1-one
CID 43427969
ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate
CID 4538267
ethyl N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]carbamate
CID 6910070
amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate
CID 143217387

Frequently Asked Questions

What is the IUPAC name of [[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate?
The IUPAC name of [[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate (CID 173315108) is [[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate.
What is the SMILES notation for [[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate?
The canonical SMILES for [[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate is CC(CC(=O)c1ccc(C=NNC(=O)OCOC(=O)c2ccccc2)cc1)C(=O)N1CCC(O)CC1.
What is the InChIKey of [[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate?
The InChIKey is SEVXJTODCOFAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-18(24(32)29-13-11-22(30)12-14-29)15-23(31)20-9-7-19(8-10-20)16-27-28-26(34)36-17-35-25(33)21-5-3-2-4-6-21/h2-10,16,18,22,30H,11-15,17H2,1H3,(H,28,34).
What are the key properties of [[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate?
[[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate has a molecular weight of 495.53 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate is sourced from PubChem (CID 173315108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).