(E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one

C26H36N2O6 — CID 22068392

IUPAC(E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one
SMILESCc1ccc2on(CCC3CCN(CC4CCCCC4)CC3)c(=O)c2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H32N2O2.C4H4O4/c1-17-7-8-21-20(15-17)22(25)24(26-21)14-11-18-9-12-23(13-10-18)16-19-5-3-2-4-6-19;5-3(6)1-2-4(7)8/h7-8,15,18-19H,2-6,9-14,16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNROAKMGPMVNMJT-WLHGVMLRSA-N
MW472.58 g/mol
LogP4.30
Rot. Bonds7

About (E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one

(E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one (PubChem CID 22068392) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one
PubChem CID22068392
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name(E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one
SMILESCc1ccc2on(CCC3CCN(CC4CCCCC4)CC3)c(=O)c2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H32N2O2.C4H4O4/c1-17-7-8-21-20(15-17)22(25)24(26-21)14-11-18-9-12-23(13-10-18)16-19-5-3-2-4-6-19;5-3(6)1-2-4(7)8/h7-8,15,18-19H,2-6,9-14,16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNROAKMGPMVNMJT-WLHGVMLRSA-N
XLogP4.30
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Dihydroisoindol-2-yl-(2-hydroxy-5-propan-2-ylphenyl)methanone
CID 135228408
methyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate
CID 11849573
(E)-6-(3-cyanophenyl)-6-(2,3-dihydro-2,7-dimethyl-3-oxobenzo[d]isoxazol-5-yl)hex-5-enoic acid methyl ester
CID 44415139
[4-(Azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 47078383
(3S*,4R*)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 70756701
2-[[4-(Piperidine-1-carbonyl)phenyl]methyl]-1,2-benzoxazol-3-one
CID 118707401
4-(4-Fluorophenyl)-1-(2-hydroxy-5-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 77919541
5-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-hydroxybenzoic acid
CID 126434653
(8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 129395716
6-Fluoro-2-[2-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one
CID 22068178
2-[2-[1-(Cyclohexylmethyl)piperidin-4-yl]ethyl]-6-fluoro-1,2-benzoxazol-3-one
CID 22068214
2-[3-[1-[2-(4-Fluorophenyl)ethyl]piperidin-4-yl]propyl]-6-methyl-1,2-benzoxazol-3-one
CID 22068286

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one?
The IUPAC name of (E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one (CID 22068392) is (E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one?
The canonical SMILES for (E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one is Cc1ccc2on(CCC3CCN(CC4CCCCC4)CC3)c(=O)c2c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one?
The InChIKey is NROAKMGPMVNMJT-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H32N2O2.C4H4O4/c1-17-7-8-21-20(15-17)22(25)24(26-21)14-11-18-9-12-23(13-10-18)16-19-5-3-2-4-6-19;5-3(6)1-2-4(7)8/h7-8,15,18-19H,2-6,9-14,16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one?
(E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one has a molecular weight of 472.58 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one is sourced from PubChem (CID 22068392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).