(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide

C18H23N5O3 — CID 108862891

IUPAC(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)NCCN1CCOCC1)c1ccc(N)cc1
InChIInChI=1S/C18H23N5O3/c1-14(24)23(17-4-2-16(20)3-5-17)13-15(12-19)18(25)21-6-7-22-8-10-26-11-9-22/h2-5,13H,6-11,20H2,1H3,(H,21,25)/b15-13-
InChIKeyVKLLWULZKRUDIS-SQFISAMPSA-N
MW357.41 g/mol
LogP0.48
Rot. Bonds6

About (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide

(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 108862891) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
PubChem CID108862891
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)NCCN1CCOCC1)c1ccc(N)cc1
InChIInChI=1S/C18H23N5O3/c1-14(24)23(17-4-2-16(20)3-5-17)13-15(12-19)18(25)21-6-7-22-8-10-26-11-9-22/h2-5,13H,6-11,20H2,1H3,(H,21,25)/b15-13-
InChIKeyVKLLWULZKRUDIS-SQFISAMPSA-N
XLogP0.48
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-3-[4-(diethylamino)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863132
(Z)-3-(N-benzylanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863102
(E)-2-cyano-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842847
(E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 845852
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(pentylamino)prop-2-enamide
CID 108863041
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862997
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108862908
(E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide
CID 146025171
2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 3140310
(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863067
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863075
(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862978

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 108862891) is (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide is CC(=O)N(/C=C(/C#N)C(=O)NCCN1CCOCC1)c1ccc(N)cc1.
What is the InChIKey of (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The InChIKey is VKLLWULZKRUDIS-SQFISAMPSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-14(24)23(17-4-2-16(20)3-5-17)13-15(12-19)18(25)21-6-7-22-8-10-26-11-9-22/h2-5,13H,6-11,20H2,1H3,(H,21,25)/b15-13-.
What are the key properties of (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide?
(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide has a molecular weight of 357.41 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 108862891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).