(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide

C16H21N3O3 — CID 108838932

IUPAC(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\NCCCO)cc1
InChIInChI=1S/C16H21N3O3/c1-22-15-5-3-13(4-6-15)7-9-19-16(21)14(11-17)12-18-8-2-10-20/h3-6,12,18,20H,2,7-10H2,1H3,(H,19,21)/b14-12-
InChIKeyUGJTWFHGJRINGZ-OWBHPGMISA-N
MW303.36 g/mol
LogP0.73
Rot. Bonds9

About (Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide

(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108838932) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID108838932
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\NCCCO)cc1
InChIInChI=1S/C16H21N3O3/c1-22-15-5-3-13(4-6-15)7-9-19-16(21)14(11-17)12-18-8-2-10-20/h3-6,12,18,20H,2,7-10H2,1H3,(H,19,21)/b14-12-
InChIKeyUGJTWFHGJRINGZ-OWBHPGMISA-N
XLogP0.73
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.73
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-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801
ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108839075
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108833979
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108836950
(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840827
(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839097
(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-piperazin-1-ylethylamino)prop-2-enamide
CID 108838883
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839083
(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838956
(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839086

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (CID 108838932) is (Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\NCCCO)cc1.
What is the InChIKey of (Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is UGJTWFHGJRINGZ-OWBHPGMISA-N. The full InChI is InChI=1S/C16H21N3O3/c1-22-15-5-3-13(4-6-15)7-9-19-16(21)14(11-17)12-18-8-2-10-20/h3-6,12,18,20H,2,7-10H2,1H3,(H,19,21)/b14-12-.
What are the key properties of (Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 303.36 g/mol, XLogP of 0.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108838932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).