2-amino-N-(2-cyanoethyl)-5-methoxybenzamide

C11H13N3O2 — CID 115412506

IUPAC2-amino-N-(2-cyanoethyl)-5-methoxybenzamide
SMILESCOc1ccc(N)c(C(=O)NCCC#N)c1
InChIInChI=1S/C11H13N3O2/c1-16-8-3-4-10(13)9(7-8)11(15)14-6-2-5-12/h3-4,7H,2,6,13H2,1H3,(H,14,15)
InChIKeyITBKBGONXZOWJC-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.92
Rot. Bonds4

About 2-amino-N-(2-cyanoethyl)-5-methoxybenzamide

2-amino-N-(2-cyanoethyl)-5-methoxybenzamide (PubChem CID 115412506) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-amino-N-(2-cyanoethyl)-5-methoxybenzamide.

Molecular Properties

Compound Name2-amino-N-(2-cyanoethyl)-5-methoxybenzamide
PubChem CID115412506
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-amino-N-(2-cyanoethyl)-5-methoxybenzamide
SMILESCOc1ccc(N)c(C(=O)NCCC#N)c1
InChIInChI=1S/C11H13N3O2/c1-16-8-3-4-10(13)9(7-8)11(15)14-6-2-5-12/h3-4,7H,2,6,13H2,1H3,(H,14,15)
InChIKeyITBKBGONXZOWJC-UHFFFAOYSA-N
XLogP0.92
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-methoxy-N-propylbenzamide
CID 60954595
2-amino-N-(2-hydroxyethyl)-5-methoxybenzamide
CID 60954479
2-amino-5-methoxy-N-(3-methoxypropyl)benzamide
CID 54878569
N-(3-cyanopropyl)-2-hydroxy-5-methoxybenzamide
CID 62668483
2-amino-N-(3-hydroxybutyl)-5-methoxybenzamide
CID 64927216
2-amino-N-(2-cyanoethyl)-5-methoxy-N-methylbenzamide
CID 54878508
2-amino-5-methoxy-N-(4,4,4-trifluorobutyl)benzamide
CID 115514769
2-amino-N-[2-(4-chlorophenyl)ethyl]-5-methoxybenzamide
CID 61117267
2-amino-N-(2,2-difluoroethyl)-5-methoxybenzamide
CID 115405286
2-amino-4-methoxy-N-pent-3-ynylbenzamide
CID 116644060
2-amino-5-methoxy-N-[2-(2-methylphenyl)ethyl]benzamide
CID 79756137
5-[(2-amino-5-methoxybenzoyl)amino]-2-methylpentanoic acid
CID 104685620

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-cyanoethyl)-5-methoxybenzamide?
The IUPAC name of 2-amino-N-(2-cyanoethyl)-5-methoxybenzamide (CID 115412506) is 2-amino-N-(2-cyanoethyl)-5-methoxybenzamide.
What is the SMILES notation for 2-amino-N-(2-cyanoethyl)-5-methoxybenzamide?
The canonical SMILES for 2-amino-N-(2-cyanoethyl)-5-methoxybenzamide is COc1ccc(N)c(C(=O)NCCC#N)c1.
What is the InChIKey of 2-amino-N-(2-cyanoethyl)-5-methoxybenzamide?
The InChIKey is ITBKBGONXZOWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-16-8-3-4-10(13)9(7-8)11(15)14-6-2-5-12/h3-4,7H,2,6,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-N-(2-cyanoethyl)-5-methoxybenzamide?
2-amino-N-(2-cyanoethyl)-5-methoxybenzamide has a molecular weight of 219.24 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-cyanoethyl)-5-methoxybenzamide is sourced from PubChem (CID 115412506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).