N-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide

C13H15N5O2 — CID 18070557

IUPACN-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide
SMILESCOc1ccc(N)cc1NC(=O)CN(CC#N)CC#N
InChIInChI=1S/C13H15N5O2/c1-20-12-3-2-10(16)8-11(12)17-13(19)9-18(6-4-14)7-5-15/h2-3,8H,6-7,9,16H2,1H3,(H,17,19)
InChIKeyHUQLARCOMFXSEK-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.57
Rot. Bonds6

About N-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide

N-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide (PubChem CID 18070557) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is N-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide.

Molecular Properties

Compound NameN-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide
PubChem CID18070557
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC NameN-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide
SMILESCOc1ccc(N)cc1NC(=O)CN(CC#N)CC#N
InChIInChI=1S/C13H15N5O2/c1-20-12-3-2-10(16)8-11(12)17-13(19)9-18(6-4-14)7-5-15/h2-3,8H,6-7,9,16H2,1H3,(H,17,19)
InChIKeyHUQLARCOMFXSEK-UHFFFAOYSA-N
XLogP0.57
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-methoxyphenyl)-2-[propan-2-yl(propyl)amino]acetamide
CID 43269237
N-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide
CID 43375756
N-(5-amino-2-methoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 15475907
2-[[2-(4-amino-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-methylacetamide
CID 43574894
N-(5-amino-2-methoxyphenyl)-2-(3-methoxypropoxy)acetamide
CID 54936528
N-(5-amino-2-methoxyphenyl)-2-pentoxyacetamide
CID 43275007
N-(5-amino-2-methoxyphenyl)-4-(2-hydroxyethylsulfanyl)butanamide
CID 43617487
N-(5-amino-2-methoxyphenyl)-3-propan-2-ylsulfonylpropanamide
CID 60884523
2-(diethylamino)-N-(2,5-dimethoxyphenyl)acetamide
CID 11666162
N-(5-amino-2-methoxyphenyl)-4-[methyl(propan-2-yl)amino]butanamide
CID 16785339
2-(diethylamino)-N-(5-ethyl-2-methoxyphenyl)acetamide
CID 18383
N-(5-amino-2-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide
CID 107748768

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide?
The IUPAC name of N-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide (CID 18070557) is N-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide.
What is the SMILES notation for N-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide?
The canonical SMILES for N-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide is COc1ccc(N)cc1NC(=O)CN(CC#N)CC#N.
What is the InChIKey of N-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide?
The InChIKey is HUQLARCOMFXSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-20-12-3-2-10(16)8-11(12)17-13(19)9-18(6-4-14)7-5-15/h2-3,8H,6-7,9,16H2,1H3,(H,17,19).
What are the key properties of N-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide?
N-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide has a molecular weight of 273.30 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide is sourced from PubChem (CID 18070557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).