(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide

C16H20N4O3 — CID 108858345

IUPAC(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C(C#N)=C\NCCNC(C)=O
InChIInChI=1S/C16H20N4O3/c1-11-4-5-15(23-3)14(8-11)20-16(22)13(9-17)10-18-6-7-19-12(2)21/h4-5,8,10,18H,6-7H2,1-3H3,(H,19,21)(H,20,22)/b13-10-
InChIKeyHXXREJWJRVDSPX-RAXLEYEMSA-N
MW316.36 g/mol
LogP1.08
Rot. Bonds7

About (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide

(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 108858345) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID108858345
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C(C#N)=C\NCCNC(C)=O
InChIInChI=1S/C16H20N4O3/c1-11-4-5-15(23-3)14(8-11)20-16(22)13(9-17)10-18-6-7-19-12(2)21/h4-5,8,10,18H,6-7H2,1-3H3,(H,19,21)(H,20,22)/b13-10-
InChIKeyHXXREJWJRVDSPX-RAXLEYEMSA-N
XLogP1.08
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858425
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108858352
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858412
(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858420
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
(Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827711
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857766
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108827949
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858158
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858262
(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850364
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108850428

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 108858345) is (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(C)cc1NC(=O)/C(C#N)=C\NCCNC(C)=O.
What is the InChIKey of (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is HXXREJWJRVDSPX-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-4-5-15(23-3)14(8-11)20-16(22)13(9-17)10-18-6-7-19-12(2)21/h4-5,8,10,18H,6-7H2,1-3H3,(H,19,21)(H,20,22)/b13-10-.
What are the key properties of (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 316.36 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).