N-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide

C18H22N4O4 — CID 108850543

IUPACN-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)/C(C#N)=C\NC(=O)C2CCNCC2)c1
InChIInChI=1S/C18H22N4O4/c1-25-14-3-4-16(26-2)15(9-14)22-18(24)13(10-19)11-21-17(23)12-5-7-20-8-6-12/h3-4,9,11-12,20H,5-8H2,1-2H3,(H,21,23)(H,22,24)/b13-11-
InChIKeyZJAPXCVMSNXEBJ-QBFSEMIESA-N
MW358.40 g/mol
LogP1.17
Rot. Bonds6

About N-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide

N-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide (PubChem CID 108850543) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
PubChem CID108850543
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC NameN-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)/C(C#N)=C\NC(=O)C2CCNCC2)c1
InChIInChI=1S/C18H22N4O4/c1-25-14-3-4-16(26-2)15(9-14)22-18(24)13(10-19)11-21-17(23)12-5-7-20-8-6-12/h3-4,9,11-12,20H,5-8H2,1-2H3,(H,21,23)(H,22,24)/b13-11-
InChIKeyZJAPXCVMSNXEBJ-QBFSEMIESA-N
XLogP1.17
TPSA112.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-piperazin-1-ylprop-2-enamide
CID 108850272
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850548
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446
(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850364
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108850428
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108818475
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-morpholin-4-ylprop-2-enamide
CID 108850336
N-[2-(difluoromethoxy)-5-methoxyphenyl]piperidine-4-carboxamide
CID 43706019
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108815782
(Z)-2-cyano-N-(2,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enamide
CID 20849753
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylamino]prop-2-enamide
CID 108850526

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The IUPAC name of N-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide (CID 108850543) is N-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide is COc1ccc(OC)c(NC(=O)/C(C#N)=C\NC(=O)C2CCNCC2)c1.
What is the InChIKey of N-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The InChIKey is ZJAPXCVMSNXEBJ-QBFSEMIESA-N. The full InChI is InChI=1S/C18H22N4O4/c1-25-14-3-4-16(26-2)15(9-14)22-18(24)13(10-19)11-21-17(23)12-5-7-20-8-6-12/h3-4,9,11-12,20H,5-8H2,1-2H3,(H,21,23)(H,22,24)/b13-11-.
What are the key properties of N-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide?
N-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide is sourced from PubChem (CID 108850543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).