(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide

C15H19N3O4 — CID 108815146

IUPAC(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\N(C)CCO)cc1OC
InChIInChI=1S/C15H19N3O4/c1-18(6-7-19)10-11(9-16)15(20)17-12-4-5-13(21-2)14(8-12)22-3/h4-5,8,10,19H,6-7H2,1-3H3,(H,17,20)/b11-10-
InChIKeyWCMXQJQBGMXRSR-KHPPLWFESA-N
MW305.33 g/mol
LogP0.97
Rot. Bonds7

About (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide

(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide (PubChem CID 108815146) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
PubChem CID108815146
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\N(C)CCO)cc1OC
InChIInChI=1S/C15H19N3O4/c1-18(6-7-19)10-11(9-16)15(20)17-12-4-5-13(21-2)14(8-12)22-3/h4-5,8,10,19H,6-7H2,1-3H3,(H,17,20)/b11-10-
InChIKeyWCMXQJQBGMXRSR-KHPPLWFESA-N
XLogP0.97
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108822218
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108859031
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide
CID 108815262
3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819608
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide
CID 108814989
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108815043
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 7912185
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2405063
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 8865972
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 6214668
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6214101

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide (CID 108815146) is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\N(C)CCO)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
The InChIKey is WCMXQJQBGMXRSR-KHPPLWFESA-N. The full InChI is InChI=1S/C15H19N3O4/c1-18(6-7-19)10-11(9-16)15(20)17-12-4-5-13(21-2)14(8-12)22-3/h4-5,8,10,19H,6-7H2,1-3H3,(H,17,20)/b11-10-.
What are the key properties of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide has a molecular weight of 305.33 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide is sourced from PubChem (CID 108815146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).