N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide

C15H18N2O — CID 112725777

IUPACN-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide
SMILESCC=CC(=O)N(CCC)Cc1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O/c1-3-5-15(18)17(10-4-2)12-14-8-6-13(11-16)7-9-14/h3,5-9H,4,10,12H2,1-2H3
InChIKeyQZSFBUWFWJPMKF-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.87
Rot. Bonds5

About N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide

N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide (PubChem CID 112725777) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide
PubChem CID112725777
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC NameN-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide
SMILESCC=CC(=O)N(CCC)Cc1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O/c1-3-5-15(18)17(10-4-2)12-14-8-6-13(11-16)7-9-14/h3,5-9H,4,10,12H2,1-2H3
InChIKeyQZSFBUWFWJPMKF-UHFFFAOYSA-N
XLogP2.87
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide
CID 55587993
N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide
CID 54876667
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(4-cyanophenyl)methyl]-N-propylprop-2-enamide
CID 134023409
1-amino-N-[(4-cyanophenyl)methyl]-N-propylcyclopropane-1-carboxamide
CID 65466399
N-[(4-cyanophenyl)methyl]-2-methoxy-2-methyl-N-propylpropanamide
CID 103028790
N-[(4-cyanophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]-N-propylacetamide
CID 115949755
2-amino-N-[(4-cyanophenyl)methyl]-2-methyl-N-propylbutanamide
CID 79805228
2-amino-N-[(4-cyanophenyl)methyl]-N-propylpentanamide
CID 60944200
(2S)-2-amino-N-[(4-cyanophenyl)methyl]-N-propylhexanamide
CID 107144457
(2S,3S)-2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-propylpentanamide
CID 61163539
2-(4-cyanophenyl)-N-ethyl-N-propylacetamide
CID 62404728
N-[(4-cyanophenyl)methyl]-2-(1-hydroxycyclopentyl)-N-propylacetamide
CID 111446250

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide (CID 112725777) is N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide is CC=CC(=O)N(CCC)Cc1ccc(C#N)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide?
The InChIKey is QZSFBUWFWJPMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-3-5-15(18)17(10-4-2)12-14-8-6-13(11-16)7-9-14/h3,5-9H,4,10,12H2,1-2H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide?
N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide has a molecular weight of 242.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide is sourced from PubChem (CID 112725777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).