(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide

C17H22N4O2 — CID 108824885

IUPAC(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCC(=O)NCCN/C=C(/C#N)C(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C17H22N4O2/c1-12(2)15-6-4-5-7-16(15)21-17(23)14(10-18)11-19-8-9-20-13(3)22/h4-7,11-12,19H,8-9H2,1-3H3,(H,20,22)(H,21,23)/b14-11-
InChIKeyKJYUQKJZJBQMOF-KAMYIIQDSA-N
MW314.39 g/mol
LogP1.88
Rot. Bonds7

About (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide

(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108824885) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
PubChem CID108824885
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCC(=O)NCCN/C=C(/C#N)C(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C17H22N4O2/c1-12(2)15-6-4-5-7-16(15)21-17(23)14(10-18)11-19-8-9-20-13(3)22/h4-7,11-12,19H,8-9H2,1-3H3,(H,20,22)(H,21,23)/b14-11-
InChIKeyKJYUQKJZJBQMOF-KAMYIIQDSA-N
XLogP1.88
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(Z)-3-(2-acetamidoethylamino)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824512
ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate
CID 108824946
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824673
2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 171152539
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824970
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824889
(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824931
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824649
(E)-2-cyano-3-phenyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19169428
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824956
2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid
CID 108824784

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide (CID 108824885) is (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide is CC(=O)NCCN/C=C(/C#N)C(=O)Nc1ccccc1C(C)C.
What is the InChIKey of (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is KJYUQKJZJBQMOF-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12(2)15-6-4-5-7-16(15)21-17(23)14(10-18)11-19-8-9-20-13(3)22/h4-7,11-12,19H,8-9H2,1-3H3,(H,20,22)(H,21,23)/b14-11-.
What are the key properties of (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide?
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 314.39 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108824885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).