N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide

C16H23N3O3 — CID 120922553

IUPACN-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide
SMILESCC(=O)Nc1cc(NC(=O)C2(CN)CCOCC2)ccc1C
InChIInChI=1S/C16H23N3O3/c1-11-3-4-13(9-14(11)18-12(2)20)19-15(21)16(10-17)5-7-22-8-6-16/h3-4,9H,5-8,10,17H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyHKRNXQKNKDLIRL-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.65
Rot. Bonds4

About N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide

N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide (PubChem CID 120922553) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide
PubChem CID120922553
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC NameN-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide
SMILESCC(=O)Nc1cc(NC(=O)C2(CN)CCOCC2)ccc1C
InChIInChI=1S/C16H23N3O3/c1-11-3-4-13(9-14(11)18-12(2)20)19-15(21)16(10-17)5-7-22-8-6-16/h3-4,9H,5-8,10,17H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyHKRNXQKNKDLIRL-UHFFFAOYSA-N
XLogP1.65
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetamido-4-fluorophenyl)-4-(aminomethyl)oxane-4-carboxamide;hydrochloride
CID 120921189
4-(aminomethyl)-N-(4-methyl-3-sulfamoylphenyl)oxane-4-carboxamide
CID 120919382
1-(aminomethyl)-N-[2-methyl-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide
CID 115452348
4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide
CID 107574152
4-(aminomethyl)-N-[4-(dimethylcarbamoyl)-3-methylphenyl]oxane-4-carboxamide;hydrochloride
CID 120934587
4-(aminomethyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]oxane-4-carboxamide
CID 120917638
4-(aminomethyl)-N-(4-methyl-3-pyridinyl)oxane-4-carboxamide
CID 63327479
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
N-(5-acetamido-2-methylphenyl)-3-aminooxolane-3-carboxamide
CID 64893119
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
CID 82867312
4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride
CID 120934021
4-(aminomethyl)-N-(3-carbamoyl-4-chlorophenyl)oxane-4-carboxamide;hydrochloride
CID 120922590

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide?
The IUPAC name of N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide (CID 120922553) is N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide.
What is the SMILES notation for N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide?
The canonical SMILES for N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide is CC(=O)Nc1cc(NC(=O)C2(CN)CCOCC2)ccc1C.
What is the InChIKey of N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide?
The InChIKey is HKRNXQKNKDLIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11-3-4-13(9-14(11)18-12(2)20)19-15(21)16(10-17)5-7-22-8-6-16/h3-4,9H,5-8,10,17H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide?
N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide has a molecular weight of 305.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide is sourced from PubChem (CID 120922553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).