(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide

C17H23N3O4 — CID 108844631

IUPAC(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
SMILESCOc1ccccc1CCN/C=C(/C#N)C(=O)N(CCO)CCO
InChIInChI=1S/C17H23N3O4/c1-24-16-5-3-2-4-14(16)6-7-19-13-15(12-18)17(23)20(8-10-21)9-11-22/h2-5,13,19,21-22H,6-11H2,1H3/b15-13-
InChIKeyGNPLACDXPKLBBL-SQFISAMPSA-N
MW333.39 g/mol
LogP0.05
Rot. Bonds10

About (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide

(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide (PubChem CID 108844631) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
PubChem CID108844631
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
SMILESCOc1ccccc1CCN/C=C(/C#N)C(=O)N(CCO)CCO
InChIInChI=1S/C17H23N3O4/c1-24-16-5-3-2-4-14(16)6-7-19-13-15(12-18)17(23)20(8-10-21)9-11-22/h2-5,13,19,21-22H,6-11H2,1H3/b15-13-
InChIKeyGNPLACDXPKLBBL-SQFISAMPSA-N
XLogP0.05
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108844651
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108854319
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108852081
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844347
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108815281
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844639
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide
CID 108844433
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108864292
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842770
(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861360
(Z)-2-cyano-3-(3-formamidopropylamino)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844518
(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838648

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide (CID 108844631) is (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide is COc1ccccc1CCN/C=C(/C#N)C(=O)N(CCO)CCO.
What is the InChIKey of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide?
The InChIKey is GNPLACDXPKLBBL-SQFISAMPSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-24-16-5-3-2-4-14(16)6-7-19-13-15(12-18)17(23)20(8-10-21)9-11-22/h2-5,13,19,21-22H,6-11H2,1H3/b15-13-.
What are the key properties of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide?
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide has a molecular weight of 333.39 g/mol, XLogP of 0.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108844631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).