1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide

C17H20N4O3 — CID 108821177

IUPAC1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\N1CCC(C(N)=O)CC1
InChIInChI=1S/C17H20N4O3/c1-24-15-5-3-2-4-14(15)20-17(23)13(10-18)11-21-8-6-12(7-9-21)16(19)22/h2-5,11-12H,6-9H2,1H3,(H2,19,22)(H,20,23)/b13-11-
InChIKeyHGCICDDOOOAQRN-QBFSEMIESA-N
MW328.37 g/mol
LogP1.24
Rot. Bonds5

About 1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide

1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide (PubChem CID 108821177) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
PubChem CID108821177
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\N1CCC(C(N)=O)CC1
InChIInChI=1S/C17H20N4O3/c1-24-15-5-3-2-4-14(15)20-17(23)13(10-18)11-21-8-6-12(7-9-21)16(19)22/h2-5,11-12H,6-9H2,1H3,(H2,19,22)(H,20,23)/b13-11-
InChIKeyHGCICDDOOOAQRN-QBFSEMIESA-N
XLogP1.24
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851661
1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108847185
(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821196
(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821214
1-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]piperidine-4-carboxamide
CID 108820804
(Z)-2-cyano-3-(cyclopropylamino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821163
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641
1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108825787
methyl 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851533
3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819686
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-piperazin-1-ylprop-2-enamide
CID 108850272
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-morpholin-4-ylprop-2-enamide
CID 108850336

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide (CID 108821177) is 1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide is COc1ccccc1NC(=O)/C(C#N)=C\N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The InChIKey is HGCICDDOOOAQRN-QBFSEMIESA-N. The full InChI is InChI=1S/C17H20N4O3/c1-24-15-5-3-2-4-14(15)20-17(23)13(10-18)11-21-8-6-12(7-9-21)16(19)22/h2-5,11-12H,6-9H2,1H3,(H2,19,22)(H,20,23)/b13-11-.
What are the key properties of 1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide?
1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide is sourced from PubChem (CID 108821177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).