(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide

C15H15N3O2 — CID 6214109

IUPAC(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccc(C#N)cc1
InChIInChI=1S/C15H15N3O2/c1-20-8-2-7-18-15(19)14(11-17)9-12-3-5-13(10-16)6-4-12/h3-6,9H,2,7-8H2,1H3,(H,18,19)/b14-9+
InChIKeyWHMWZKLNWBSVII-NTEUORMPSA-N
MW269.30 g/mol
LogP1.62
Rot. Bonds6

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

(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 6214109) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide
PubChem CID6214109
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccc(C#N)cc1
InChIInChI=1S/C15H15N3O2/c1-20-8-2-7-18-15(19)14(11-17)9-12-3-5-13(10-16)6-4-12/h3-6,9H,2,7-8H2,1H3,(H,18,19)/b14-9+
InChIKeyWHMWZKLNWBSVII-NTEUORMPSA-N
XLogP1.62
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
CID 4549023
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
(Z)-2-cyano-3-(4-cyanophenyl)-N-ethylprop-2-enamide
CID 70588049
(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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide (CID 6214109) is (E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1ccc(C#N)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is WHMWZKLNWBSVII-NTEUORMPSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-20-8-2-7-18-15(19)14(11-17)9-12-3-5-13(10-16)6-4-12/h3-6,9H,2,7-8H2,1H3,(H,18,19)/b14-9+.
What are the key properties of (E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide?
(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 269.30 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 6214109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).