(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide

C16H21N3O4 — CID 108836513

IUPAC(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H21N3O4/c1-21-8-4-7-18-16(20)12(10-17)11-19-13-5-6-14(22-2)15(9-13)23-3/h5-6,9,11,19H,4,7-8H2,1-3H3,(H,18,20)/b12-11-
InChIKeyNUYOUCWCTZQQHH-QXMHVHEDSA-N
MW319.36 g/mol
LogP1.68
Rot. Bonds9

About (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide

(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 108836513) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide
PubChem CID108836513
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H21N3O4/c1-21-8-4-7-18-16(20)12(10-17)11-19-13-5-6-14(22-2)15(9-13)23-3/h5-6,9,11,19H,4,7-8H2,1-3H3,(H,18,20)/b12-11-
InChIKeyNUYOUCWCTZQQHH-QXMHVHEDSA-N
XLogP1.68
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
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-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836570
2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid
CID 108843918
(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836633
(Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836625
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862882
(Z)-3-(4-aminoanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836148
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108835767
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836770
(Z)-2-cyano-N-(2-methoxyethyl)-3-(4-methylanilino)prop-2-enamide
CID 108833181
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide
CID 108836388
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836628
(Z)-2-cyano-3-(2,6-diethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836605

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide (CID 108836513) is (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C\Nc1ccc(OC)c(OC)c1.
What is the InChIKey of (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is NUYOUCWCTZQQHH-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-21-8-4-7-18-16(20)12(10-17)11-19-13-5-6-14(22-2)15(9-13)23-3/h5-6,9,11,19H,4,7-8H2,1-3H3,(H,18,20)/b12-11-.
What are the key properties of (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide?
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 319.36 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 108836513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).