2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid

C15H20N2O4 — CID 115439600

IUPAC2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)C2(CN)CCOCC2)c1C(=O)O
InChIInChI=1S/C15H20N2O4/c1-10-3-2-4-11(12(10)13(18)19)17-14(20)15(9-16)5-7-21-8-6-15/h2-4H,5-9,16H2,1H3,(H,17,20)(H,18,19)
InChIKeyOUNVRBGDUQDUBL-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.39
Rot. Bonds4

About 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid

2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid (PubChem CID 115439600) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid
PubChem CID115439600
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)C2(CN)CCOCC2)c1C(=O)O
InChIInChI=1S/C15H20N2O4/c1-10-3-2-4-11(12(10)13(18)19)17-14(20)15(9-16)5-7-21-8-6-15/h2-4H,5-9,16H2,1H3,(H,17,20)(H,18,19)
InChIKeyOUNVRBGDUQDUBL-UHFFFAOYSA-N
XLogP1.39
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide
CID 115439713
4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide
CID 115438925
4-(aminomethyl)-N-(2-carbamoylphenyl)oxane-4-carboxamide
CID 115438930
4-(aminomethyl)-N-[2-(methylcarbamoyl)phenyl]oxane-4-carboxamide
CID 115438931
4-(aminomethyl)-N-(4-methyl-3-pyridinyl)oxane-4-carboxamide
CID 63327479
4-(aminomethyl)-N-(3-chloro-2-fluorophenyl)oxane-4-carboxamide
CID 115438956
1-(aminomethyl)-N-(2,3-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119670553
4-(aminomethyl)-N-(4-methoxy-2-methylphenyl)oxane-4-carboxamide;hydrochloride
CID 120922268
4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide
CID 107574152
4-(aminomethyl)-N-(6-methyl-2-pyridinyl)oxane-4-carboxamide;dihydrochloride
CID 120937717
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid
CID 115439349
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-chlorobenzoic acid
CID 115439336

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid?
The IUPAC name of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid (CID 115439600) is 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid?
The canonical SMILES for 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid is Cc1cccc(NC(=O)C2(CN)CCOCC2)c1C(=O)O.
What is the InChIKey of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid?
The InChIKey is OUNVRBGDUQDUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-3-2-4-11(12(10)13(18)19)17-14(20)15(9-16)5-7-21-8-6-15/h2-4H,5-9,16H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid?
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid is sourced from PubChem (CID 115439600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).