2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide

C15H18N2O2 — CID 4549023

IUPAC2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
SMILESCOCCCNC(=O)C(C#N)=Cc1ccc(C)cc1
InChIInChI=1S/C15H18N2O2/c1-12-4-6-13(7-5-12)10-14(11-16)15(18)17-8-3-9-19-2/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyGBKGLUOWLRTFGJ-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.05
Rot. Bonds6

About 2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide

2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide (PubChem CID 4549023) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
PubChem CID4549023
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
SMILESCOCCCNC(=O)C(C#N)=Cc1ccc(C)cc1
InChIInChI=1S/C15H18N2O2/c1-12-4-6-13(7-5-12)10-14(11-16)15(18)17-8-3-9-19-2/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyGBKGLUOWLRTFGJ-UHFFFAOYSA-N
XLogP2.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214109
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6180782
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148
(E)-2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214670
(E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 7912301
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214107
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 7275677
(E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 78785035
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836770

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide (CID 4549023) is 2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide is COCCCNC(=O)C(C#N)=Cc1ccc(C)cc1.
What is the InChIKey of 2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is GBKGLUOWLRTFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-12-4-6-13(7-5-12)10-14(11-16)15(18)17-8-3-9-19-2/h4-7,10H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide?
2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 258.32 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4549023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).