[4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate

C14H16N2O3 — CID 171843732

IUPAC[4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate
SMILESC#CCNC(=O)c1cc(NC)ccc1COC(C)=O
InChIInChI=1S/C14H16N2O3/c1-4-7-16-14(18)13-8-12(15-3)6-5-11(13)9-19-10(2)17/h1,5-6,8,15H,7,9H2,2-3H3,(H,16,18)
InChIKeyYOUVMKBMWBYIGU-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.15
Rot. Bonds5

About [4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate

[4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate (PubChem CID 171843732) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is [4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate
PubChem CID171843732
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name[4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate
SMILESC#CCNC(=O)c1cc(NC)ccc1COC(C)=O
InChIInChI=1S/C14H16N2O3/c1-4-7-16-14(18)13-8-12(15-3)6-5-11(13)9-19-10(2)17/h1,5-6,8,15H,7,9H2,2-3H3,(H,16,18)
InChIKeyYOUVMKBMWBYIGU-UHFFFAOYSA-N
XLogP1.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate?
The IUPAC name of [4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate (CID 171843732) is [4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate.
What is the SMILES notation for [4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate?
The canonical SMILES for [4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate is C#CCNC(=O)c1cc(NC)ccc1COC(C)=O.
What is the InChIKey of [4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate?
The InChIKey is YOUVMKBMWBYIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-4-7-16-14(18)13-8-12(15-3)6-5-11(13)9-19-10(2)17/h1,5-6,8,15H,7,9H2,2-3H3,(H,16,18).
What are the key properties of [4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate?
[4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate has a molecular weight of 260.29 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)-2-(prop-2-ynylcarbamoyl)phenyl]methyl acetate is sourced from PubChem (CID 171843732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).