4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid

C17H24N2O4 — CID 122017118

IUPAC4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid
SMILESCC1(C)CC(CNC(=O)NCc2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C17H24N2O4/c1-17(2)9-13(7-8-23-17)11-19-16(22)18-10-12-3-5-14(6-4-12)15(20)21/h3-6,13H,7-11H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyKQEMTZLSCSCTFV-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.39
Rot. Bonds5

About 4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid

4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122017118) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid
PubChem CID122017118
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid
SMILESCC1(C)CC(CNC(=O)NCc2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C17H24N2O4/c1-17(2)9-13(7-8-23-17)11-19-16(22)18-10-12-3-5-14(6-4-12)15(20)21/h3-6,13H,7-11H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyKQEMTZLSCSCTFV-UHFFFAOYSA-N
XLogP2.39
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122016468
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4-[[(2,2-dimethylmorpholine-4-carbonyl)amino]methyl]benzoic acid
CID 61202032
2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone
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4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122009248
4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid
CID 122015385
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid
CID 108913960
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
CID 63996546
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CID 122016415

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid (CID 122017118) is 4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid is CC1(C)CC(CNC(=O)NCc2ccc(C(=O)O)cc2)CCO1.
What is the InChIKey of 4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is KQEMTZLSCSCTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2)9-13(7-8-23-17)11-19-16(22)18-10-12-3-5-14(6-4-12)15(20)21/h3-6,13H,7-11H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid?
4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122017118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).