(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide

C16H19N5O4 — CID 108853362

IUPAC(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/NCCN1CCOCC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O4/c17-11-13(12-18-4-5-20-6-8-25-9-7-20)16(22)19-14-2-1-3-15(10-14)21(23)24/h1-3,10,12,18H,4-9H2,(H,19,22)/b13-12-
InChIKeyPVSOEJOVKFCXHA-SEYXRHQNSA-N
MW345.36 g/mol
LogP0.86
Rot. Bonds7

About (Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 108853362) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID108853362
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/NCCN1CCOCC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O4/c17-11-13(12-18-4-5-20-6-8-25-9-7-20)16(22)19-14-2-1-3-15(10-14)21(23)24/h1-3,10,12,18H,4-9H2,(H,19,22)/b13-12-
InChIKeyPVSOEJOVKFCXHA-SEYXRHQNSA-N
XLogP0.86
TPSA120.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-N-(3,4-dichlorophenyl)-3-(2-morpholin-4-ylethylamino)prop-2-enamide
CID 108821769
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853467
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853428
(Z)-2-cyano-N-(4-methylphenyl)-3-(2-morpholin-4-ylethylamino)prop-2-enamide
CID 108817294
4-[[[(Z)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108853396
1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea
CID 71943631
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853304
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853569
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853290
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853355
(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 7166204
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835157

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide (CID 108853362) is (Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide is N#C/C(=C/NCCN1CCOCC1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is PVSOEJOVKFCXHA-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H19N5O4/c17-11-13(12-18-4-5-20-6-8-25-9-7-20)16(22)19-14-2-1-3-15(10-14)21(23)24/h1-3,10,12,18H,4-9H2,(H,19,22)/b13-12-.
What are the key properties of (Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 345.36 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).