methyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate

C23H23ClN2O4 — CID 72688691

IUPACmethyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)Nc2ccc(C(=O)N3CCCCC3)c(Cl)c2)cc1
InChIInChI=1S/C23H23ClN2O4/c1-30-23(29)17-8-5-16(6-9-17)7-12-21(27)25-18-10-11-19(20(24)15-18)22(28)26-13-3-2-4-14-26/h5-12,15H,2-4,13-14H2,1H3,(H,25,27)
InChIKeyJGXPWNLWKSQBMO-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.40
Rot. Bonds5

About methyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate

methyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate (PubChem CID 72688691) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is methyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate
PubChem CID72688691
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Namemethyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)Nc2ccc(C(=O)N3CCCCC3)c(Cl)c2)cc1
InChIInChI=1S/C23H23ClN2O4/c1-30-23(29)17-8-5-16(6-9-17)7-12-21(27)25-18-10-11-19(20(24)15-18)22(28)26-13-3-2-4-14-26/h5-12,15H,2-4,13-14H2,1H3,(H,25,27)
InChIKeyJGXPWNLWKSQBMO-UHFFFAOYSA-N
XLogP4.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
3-phenyl-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 1055016
3-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-methylbutanamide
CID 120500534
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
1-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 119776900
methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 26710628
1-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119776899
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849
methyl 4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 26274205
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
N-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 883171
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate (CID 72688691) is methyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)Nc2ccc(C(=O)N3CCCCC3)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is JGXPWNLWKSQBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-30-23(29)17-8-5-16(6-9-17)7-12-21(27)25-18-10-11-19(20(24)15-18)22(28)26-13-3-2-4-14-26/h5-12,15H,2-4,13-14H2,1H3,(H,25,27).
What are the key properties of methyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 426.90 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 72688691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).