3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide

C18H24N2O2 — CID 3749505

IUPAC3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)C(C#N)=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H24N2O2/c1-18(2,3)16-8-6-14(7-9-16)12-15(13-19)17(21)20-10-5-11-22-4/h6-9,12H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyFJZKSNQDDQONSD-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.04
Rot. Bonds6

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

3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 3749505) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
PubChem CID3749505
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)C(C#N)=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H24N2O2/c1-18(2,3)16-8-6-14(7-9-16)12-15(13-19)17(21)20-10-5-11-22-4/h6-9,12H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyFJZKSNQDDQONSD-UHFFFAOYSA-N
XLogP3.04
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.04
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

2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
CID 4549023
(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214109
(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-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 78785035
(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
3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 3319779

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of 3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide (CID 3749505) is 3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)C(C#N)=Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is FJZKSNQDDQONSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-18(2,3)16-8-6-14(7-9-16)12-15(13-19)17(21)20-10-5-11-22-4/h6-9,12H,5,10-11H2,1-4H3,(H,20,21).
What are the key properties of 3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 300.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 3749505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).