2-amino-4-methoxy-N-pent-3-ynylbenzamide

C13H16N2O2 — CID 116644060

IUPAC2-amino-4-methoxy-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1ccc(OC)cc1N
InChIInChI=1S/C13H16N2O2/c1-3-4-5-8-15-13(16)11-7-6-10(17-2)9-12(11)14/h6-7,9H,5,8,14H2,1-2H3,(H,15,16)
InChIKeyITWJKQHKPBHPSP-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.42
Rot. Bonds4

About 2-amino-4-methoxy-N-pent-3-ynylbenzamide

2-amino-4-methoxy-N-pent-3-ynylbenzamide (PubChem CID 116644060) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-amino-4-methoxy-N-pent-3-ynylbenzamide.

Molecular Properties

Compound Name2-amino-4-methoxy-N-pent-3-ynylbenzamide
PubChem CID116644060
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-amino-4-methoxy-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1ccc(OC)cc1N
InChIInChI=1S/C13H16N2O2/c1-3-4-5-8-15-13(16)11-7-6-10(17-2)9-12(11)14/h6-7,9H,5,8,14H2,1-2H3,(H,15,16)
InChIKeyITWJKQHKPBHPSP-UHFFFAOYSA-N
XLogP1.42
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-methoxy-N-pent-3-ynylbenzamide
CID 103951557
2-amino-N-(5-amino-5-oxopentyl)-4-methoxybenzamide
CID 106235860
4-[(2-amino-4-methoxybenzoyl)amino]butanoic acid
CID 80504243
2-amino-4-methoxy-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 115413099
2-amino-N-(2-ethoxyethyl)-4-methoxybenzamide
CID 115412594
2-amino-N-(2-cyanoethyl)-5-methoxybenzamide
CID 115412506
2-amino-N-[2-(2-fluorophenyl)ethyl]-4-methoxybenzamide
CID 115412431
2-amino-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzamide
CID 80503131
N-but-2-ynyl-2-fluoro-4-methoxybenzamide
CID 103868606
2-amino-N-hydroxy-4-methoxybenzamide
CID 115413301
2-(4-methoxyphenyl)-N-pent-3-ynylacetamide
CID 115977208
3-amino-2-hydroxy-N-pent-3-ynylbenzamide
CID 116642602

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-N-pent-3-ynylbenzamide?
The IUPAC name of 2-amino-4-methoxy-N-pent-3-ynylbenzamide (CID 116644060) is 2-amino-4-methoxy-N-pent-3-ynylbenzamide.
What is the SMILES notation for 2-amino-4-methoxy-N-pent-3-ynylbenzamide?
The canonical SMILES for 2-amino-4-methoxy-N-pent-3-ynylbenzamide is CC#CCCNC(=O)c1ccc(OC)cc1N.
What is the InChIKey of 2-amino-4-methoxy-N-pent-3-ynylbenzamide?
The InChIKey is ITWJKQHKPBHPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-4-5-8-15-13(16)11-7-6-10(17-2)9-12(11)14/h6-7,9H,5,8,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-4-methoxy-N-pent-3-ynylbenzamide?
2-amino-4-methoxy-N-pent-3-ynylbenzamide has a molecular weight of 232.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxy-N-pent-3-ynylbenzamide is sourced from PubChem (CID 116644060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).