(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide

C14H17N5O3 — CID 108853467

IUPAC(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
SMILESCN(C)CCN/C=C(/C#N)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N5O3/c1-18(2)7-6-16-10-11(9-15)14(20)17-12-4-3-5-13(8-12)19(21)22/h3-5,8,10,16H,6-7H2,1-2H3,(H,17,20)/b11-10-
InChIKeyVMLVXLQRYJMTEG-KHPPLWFESA-N
MW303.32 g/mol
LogP1.09
Rot. Bonds7

About (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 108853467) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
PubChem CID108853467
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
SMILESCN(C)CCN/C=C(/C#N)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N5O3/c1-18(2)7-6-16-10-11(9-15)14(20)17-12-4-3-5-13(8-12)19(21)22/h3-5,8,10,16H,6-7H2,1-2H3,(H,17,20)/b11-10-
InChIKeyVMLVXLQRYJMTEG-KHPPLWFESA-N
XLogP1.09
TPSA111.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-[2-(dimethylamino)ethylamino]-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817027
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853428
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853290
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853362
4-[[[(Z)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108853396
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853569
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853567
(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853250
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853355
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853304
(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108853248
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide (CID 108853467) is (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide is CN(C)CCN/C=C(/C#N)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is VMLVXLQRYJMTEG-KHPPLWFESA-N. The full InChI is InChI=1S/C14H17N5O3/c1-18(2)7-6-16-10-11(9-15)14(20)17-12-4-3-5-13(8-12)19(21)22/h3-5,8,10,16H,6-7H2,1-2H3,(H,17,20)/b11-10-.
What are the key properties of (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 303.32 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).