N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide

C15H18N2O2 — CID 54876667

IUPACN-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide
SMILESCCCN(Cc1ccc(C#N)cc1)C(=O)CC(C)=O
InChIInChI=1S/C15H18N2O2/c1-3-8-17(15(19)9-12(2)18)11-14-6-4-13(10-16)5-7-14/h4-7H,3,8-9,11H2,1-2H3
InChIKeyHOUPTSMSNQYFTH-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.28
Rot. Bonds6

About N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide

N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide (PubChem CID 54876667) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide
PubChem CID54876667
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC NameN-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide
SMILESCCCN(Cc1ccc(C#N)cc1)C(=O)CC(C)=O
InChIInChI=1S/C15H18N2O2/c1-3-8-17(15(19)9-12(2)18)11-14-6-4-13(10-16)5-7-14/h4-7H,3,8-9,11H2,1-2H3
InChIKeyHOUPTSMSNQYFTH-UHFFFAOYSA-N
XLogP2.28
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(4-cyanophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]-N-propylacetamide
CID 115949755
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
CID 54876621
N-[(4-cyanophenyl)methyl]-2-(1-hydroxycyclopentyl)-N-propylacetamide
CID 111446250
N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide
CID 112725777
4-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-propylbutanamide
CID 103155115
2-(4-cyanophenyl)-N-ethyl-N-propylacetamide
CID 62404728
N-[(4-cyanophenyl)methyl]-N-propyl-3-thiophen-2-ylpropanamide
CID 52573104
1-amino-N-[(4-cyanophenyl)methyl]-N-propylcyclopropane-1-carboxamide
CID 65466399
2-amino-N-[(4-cyanophenyl)methyl]-N-propylpentanamide
CID 60944200
2-amino-N-[(4-cyanophenyl)methyl]-2-methyl-N-propylbutanamide
CID 79805228
N-[(4-cyanophenyl)methyl]-2-methoxy-2-methyl-N-propylpropanamide
CID 103028790
5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 55831026

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide (CID 54876667) is N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide is CCCN(Cc1ccc(C#N)cc1)C(=O)CC(C)=O.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide?
The InChIKey is HOUPTSMSNQYFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-8-17(15(19)9-12(2)18)11-14-6-4-13(10-16)5-7-14/h4-7H,3,8-9,11H2,1-2H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide?
N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide has a molecular weight of 258.32 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide is sourced from PubChem (CID 54876667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).