N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide

C15H18N2O2 — CID 170465249

IUPACN-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide
SMILESCNCCC#Cc1ccc(NC(=O)CC(C)=O)cc1
InChIInChI=1S/C15H18N2O2/c1-12(18)11-15(19)17-14-8-6-13(7-9-14)5-3-4-10-16-2/h6-9,16H,4,10-11H2,1-2H3,(H,17,19)
InChIKeyRVSMVYPMZZYHJG-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.57
Rot. Bonds5

About N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide

N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide (PubChem CID 170465249) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide
PubChem CID170465249
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC NameN-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide
SMILESCNCCC#Cc1ccc(NC(=O)CC(C)=O)cc1
InChIInChI=1S/C15H18N2O2/c1-12(18)11-15(19)17-14-8-6-13(7-9-14)5-3-4-10-16-2/h6-9,16H,4,10-11H2,1-2H3,(H,17,19)
InChIKeyRVSMVYPMZZYHJG-UHFFFAOYSA-N
XLogP1.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(methylamino)but-1-ynyl]phenyl]urea
CID 170464678
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide
CID 170468384
N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60804040
3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide
CID 4165564
[4-[4-(methylamino)but-1-ynyl]phenyl]methanol
CID 170463909
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 60803690
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide
CID 60804215
3-oxo-N-phenylbutanamide
CID 161275903
1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206
N-[3-(4-acetamidophenyl)prop-2-ynyl]propanamide
CID 90551520
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide?
The IUPAC name of N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide (CID 170465249) is N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide.
What is the SMILES notation for N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide?
The canonical SMILES for N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide is CNCCC#Cc1ccc(NC(=O)CC(C)=O)cc1.
What is the InChIKey of N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide?
The InChIKey is RVSMVYPMZZYHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-12(18)11-15(19)17-14-8-6-13(7-9-14)5-3-4-10-16-2/h6-9,16H,4,10-11H2,1-2H3,(H,17,19).
What are the key properties of N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide?
N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide has a molecular weight of 258.32 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide is sourced from PubChem (CID 170465249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).