3-amino-N-but-3-ynyl-5-methoxybenzamide

C12H14N2O2 — CID 81091765

IUPAC3-amino-N-but-3-ynyl-5-methoxybenzamide
SMILESC#CCCNC(=O)c1cc(N)cc(OC)c1
InChIInChI=1S/C12H14N2O2/c1-3-4-5-14-12(15)9-6-10(13)8-11(7-9)16-2/h1,6-8H,4-5,13H2,2H3,(H,14,15)
InChIKeyPCIDGIUKHRMMDC-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.03
Rot. Bonds4

About 3-amino-N-but-3-ynyl-5-methoxybenzamide

3-amino-N-but-3-ynyl-5-methoxybenzamide (PubChem CID 81091765) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-amino-N-but-3-ynyl-5-methoxybenzamide.

Molecular Properties

Compound Name3-amino-N-but-3-ynyl-5-methoxybenzamide
PubChem CID81091765
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-amino-N-but-3-ynyl-5-methoxybenzamide
SMILESC#CCCNC(=O)c1cc(N)cc(OC)c1
InChIInChI=1S/C12H14N2O2/c1-3-4-5-14-12(15)9-6-10(13)8-11(7-9)16-2/h1,6-8H,4-5,13H2,2H3,(H,14,15)
InChIKeyPCIDGIUKHRMMDC-UHFFFAOYSA-N
XLogP1.03
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.03
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

3-amino-N-(2-cyclopropylethyl)-5-methoxybenzamide
CID 81092217
methyl 2-[(3-amino-5-methoxybenzoyl)amino]acetate
CID 81090884
3-amino-N-(2-amino-2-oxoethyl)-5-methoxybenzamide
CID 81089939
3-amino-N-[4-(dimethylamino)butyl]-5-methoxybenzamide
CID 81090806
3-amino-N-(3-butoxypropyl)-5-methoxybenzamide
CID 115597742
3-amino-5-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 78985256
N-[4-[(3,5-dimethoxybenzoyl)amino]butyl]-3,5-dimethoxybenzamide
CID 2933573
3-amino-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 81090153
N-(3-cyanopropyl)-3,5-dimethoxybenzamide
CID 62668308
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide
CID 115453958
3-amino-5-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 81089949
N-(2-aminooxyethyl)-3,5-dimethoxybenzamide
CID 92931838

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-but-3-ynyl-5-methoxybenzamide?
The IUPAC name of 3-amino-N-but-3-ynyl-5-methoxybenzamide (CID 81091765) is 3-amino-N-but-3-ynyl-5-methoxybenzamide.
What is the SMILES notation for 3-amino-N-but-3-ynyl-5-methoxybenzamide?
The canonical SMILES for 3-amino-N-but-3-ynyl-5-methoxybenzamide is C#CCCNC(=O)c1cc(N)cc(OC)c1.
What is the InChIKey of 3-amino-N-but-3-ynyl-5-methoxybenzamide?
The InChIKey is PCIDGIUKHRMMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-4-5-14-12(15)9-6-10(13)8-11(7-9)16-2/h1,6-8H,4-5,13H2,2H3,(H,14,15).
What are the key properties of 3-amino-N-but-3-ynyl-5-methoxybenzamide?
3-amino-N-but-3-ynyl-5-methoxybenzamide has a molecular weight of 218.26 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-but-3-ynyl-5-methoxybenzamide is sourced from PubChem (CID 81091765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).