N-[2-(3-ethynylanilino)ethyl]acetamide

C12H14N2O — CID 107529030

IUPACN-[2-(3-ethynylanilino)ethyl]acetamide
SMILESC#Cc1cccc(NCCNC(C)=O)c1
InChIInChI=1S/C12H14N2O/c1-3-11-5-4-6-12(9-11)14-8-7-13-10(2)15/h1,4-6,9,14H,7-8H2,2H3,(H,13,15)
InChIKeyACXRMLZXSYCOMD-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.22
Rot. Bonds4

About N-[2-(3-ethynylanilino)ethyl]acetamide

N-[2-(3-ethynylanilino)ethyl]acetamide (PubChem CID 107529030) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)ethyl]acetamide
PubChem CID107529030
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC NameN-[2-(3-ethynylanilino)ethyl]acetamide
SMILESC#Cc1cccc(NCCNC(C)=O)c1
InChIInChI=1S/C12H14N2O/c1-3-11-5-4-6-12(9-11)14-8-7-13-10(2)15/h1,4-6,9,14H,7-8H2,2H3,(H,13,15)
InChIKeyACXRMLZXSYCOMD-UHFFFAOYSA-N
XLogP1.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
N-[2-(3-tert-butylanilino)ethyl]acetamide
CID 59090695
3-ethynyl-N-(2-fluoroethyl)aniline
CID 80700246
3-(3-ethynylanilino)-N-propan-2-ylpropanamide
CID 62624986
3-ethynyl-N-pentylaniline
CID 28564079
3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643569
N-dodecyl-3-ethynylaniline
CID 63488242
N-[2-(3-butan-2-yloxyanilino)ethyl]acetamide
CID 107529384
N,N-diethyl-2-(3-ethynylanilino)acetamide
CID 28564060
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721
2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide
CID 31418252

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)ethyl]acetamide?
The IUPAC name of N-[2-(3-ethynylanilino)ethyl]acetamide (CID 107529030) is N-[2-(3-ethynylanilino)ethyl]acetamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)ethyl]acetamide?
The canonical SMILES for N-[2-(3-ethynylanilino)ethyl]acetamide is C#Cc1cccc(NCCNC(C)=O)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)ethyl]acetamide?
The InChIKey is ACXRMLZXSYCOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-11-5-4-6-12(9-11)14-8-7-13-10(2)15/h1,4-6,9,14H,7-8H2,2H3,(H,13,15).
What are the key properties of N-[2-(3-ethynylanilino)ethyl]acetamide?
N-[2-(3-ethynylanilino)ethyl]acetamide has a molecular weight of 202.26 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)ethyl]acetamide is sourced from PubChem (CID 107529030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).