[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C24H28N2O5 — CID 9200387

IUPAC[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCCCCC3)cc2)ccc1O
InChIInChI=1S/C24H28N2O5/c1-30-22-16-18(6-12-21(22)27)7-13-24(29)31-17-23(28)25-19-8-10-20(11-9-19)26-14-4-2-3-5-15-26/h6-13,16,27H,2-5,14-15,17H2,1H3,(H,25,28)/b13-7+
InChIKeyRQOCLYMOZMXIKE-NTUHNPAUSA-N
MW424.50 g/mol
LogP3.98
Rot. Bonds7

About [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 9200387) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID9200387
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCCCCC3)cc2)ccc1O
InChIInChI=1S/C24H28N2O5/c1-30-22-16-18(6-12-21(22)27)7-13-24(29)31-17-23(28)25-19-8-10-20(11-9-19)26-14-4-2-3-5-15-26/h6-13,16,27H,2-5,14-15,17H2,1H3,(H,25,28)/b13-7+
InChIKeyRQOCLYMOZMXIKE-NTUHNPAUSA-N
XLogP3.98
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200391
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6082477
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3526016
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 26750295
[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2413044
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 26752400
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663420
2-[2-methoxy-4-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19560966
2-(4-formyl-2-methoxyphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 26654844
[2-(4-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823284
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2388527
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2352385

Frequently Asked Questions

What is the IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 9200387) is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCCCCC3)cc2)ccc1O.
What is the InChIKey of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is RQOCLYMOZMXIKE-NTUHNPAUSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-30-22-16-18(6-12-21(22)27)7-13-24(29)31-17-23(28)25-19-8-10-20(11-9-19)26-14-4-2-3-5-15-26/h6-13,16,27H,2-5,14-15,17H2,1H3,(H,25,28)/b13-7+.
What are the key properties of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 424.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9200387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).