(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

C16H20N4O4 — CID 108852710

IUPAC(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
SMILESCCCCN(C)/C=C(/C#N)C(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H20N4O4/c1-4-5-8-19(2)11-12(10-17)16(21)18-14-7-6-13(20(22)23)9-15(14)24-3/h6-7,9,11H,4-5,8H2,1-3H3,(H,18,21)/b12-11-
InChIKeyLCWMUZYPZNGKOH-QXMHVHEDSA-N
MW332.36 g/mol
LogP2.68
Rot. Bonds8

About (Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (PubChem CID 108852710) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
PubChem CID108852710
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
SMILESCCCCN(C)/C=C(/C#N)C(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H20N4O4/c1-4-5-8-19(2)11-12(10-17)16(21)18-14-7-6-13(20(22)23)9-15(14)24-3/h6-7,9,11H,4-5,8H2,1-3H3,(H,18,21)/b12-11-
InChIKeyLCWMUZYPZNGKOH-QXMHVHEDSA-N
XLogP2.68
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
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)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853829
(Z)-3-[benzyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852625
(Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852663
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852527
3-[butyl(methyl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 33403782
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852668
(Z)-2-cyano-3-(3,4-dimethylanilino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852659
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828936
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108852839
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852679
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (CID 108852710) is (Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is CCCCN(C)/C=C(/C#N)C(=O)Nc1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of (Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The InChIKey is LCWMUZYPZNGKOH-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-4-5-8-19(2)11-12(10-17)16(21)18-14-7-6-13(20(22)23)9-15(14)24-3/h6-7,9,11H,4-5,8H2,1-3H3,(H,18,21)/b12-11-.
What are the key properties of (Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide has a molecular weight of 332.36 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108852710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).