(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide

C17H20N4O4 — CID 108852658

IUPAC(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\N1CCCC(C)C1
InChIInChI=1S/C17H20N4O4/c1-12-4-3-7-20(10-12)11-13(9-18)17(22)19-15-6-5-14(21(23)24)8-16(15)25-2/h5-6,8,11-12H,3-4,7,10H2,1-2H3,(H,19,22)/b13-11-
InChIKeySCXWBIILQOXTJR-QBFSEMIESA-N
MW344.37 g/mol
LogP2.68
Rot. Bonds5

About (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide

(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide (PubChem CID 108852658) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide
PubChem CID108852658
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\N1CCCC(C)C1
InChIInChI=1S/C17H20N4O4/c1-12-4-3-7-20(10-12)11-13(9-18)17(22)19-15-6-5-14(21(23)24)8-16(15)25-2/h5-6,8,11-12H,3-4,7,10H2,1-2H3,(H,19,22)/b13-11-
InChIKeySCXWBIILQOXTJR-QBFSEMIESA-N
XLogP2.68
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108827776
tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108852859
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852679
2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108512934
(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108853278
(Z)-2-cyano-3-(3,4-dimethylanilino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852659
2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 4607662
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108823303
(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108818082
(Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108853010

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide (CID 108852658) is (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide is COc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\N1CCCC(C)C1.
What is the InChIKey of (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide?
The InChIKey is SCXWBIILQOXTJR-QBFSEMIESA-N. The full InChI is InChI=1S/C17H20N4O4/c1-12-4-3-7-20(10-12)11-13(9-18)17(22)19-15-6-5-14(21(23)24)8-16(15)25-2/h5-6,8,11-12H,3-4,7,10H2,1-2H3,(H,19,22)/b13-11-.
What are the key properties of (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide?
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide has a molecular weight of 344.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide is sourced from PubChem (CID 108852658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).