2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid

C14H17ClN2O4 — CID 63723469

IUPAC2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
SMILESCN(C(=O)Nc1cccc(Cl)c1C(=O)O)C1CCOCC1
InChIInChI=1S/C14H17ClN2O4/c1-17(9-5-7-21-8-6-9)14(20)16-11-4-2-3-10(15)12(11)13(18)19/h2-4,9H,5-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyUFMQAQSREANROS-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.68
Rot. Bonds3

About 2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid

2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid (PubChem CID 63723469) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
PubChem CID63723469
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
SMILESCN(C(=O)Nc1cccc(Cl)c1C(=O)O)C1CCOCC1
InChIInChI=1S/C14H17ClN2O4/c1-17(9-5-7-21-8-6-9)14(20)16-11-4-2-3-10(15)12(11)13(18)19/h2-4,9H,5-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyUFMQAQSREANROS-UHFFFAOYSA-N
XLogP2.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[[cyclopropylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63724321
2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
CID 61202978
2-chloro-6-[[cyclopropyl(propyl)carbamoyl]amino]benzoic acid
CID 63723129
4-fluoro-3-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
CID 61203150
2-chloro-6-[2-[cyclopropyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 63723980
2-chloro-6-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 63722971
2-chloro-6-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 104553093
3-methyl-2-[[methyl(oxolan-3-yl)carbamoyl]amino]benzoic acid
CID 82742039
2-chloro-6-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 63723134
2-chloro-6-[[furan-2-ylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63724318
2-[3-[[methyl(oxan-4-yl)carbamoyl]amino]phenyl]acetic acid
CID 65345726
3-methyl-4-[[methyl(oxolan-3-yl)carbamoyl]amino]benzoic acid
CID 82742596

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid (CID 63723469) is 2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid is CN(C(=O)Nc1cccc(Cl)c1C(=O)O)C1CCOCC1.
What is the InChIKey of 2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid?
The InChIKey is UFMQAQSREANROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-17(9-5-7-21-8-6-9)14(20)16-11-4-2-3-10(15)12(11)13(18)19/h2-4,9H,5-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid?
2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid has a molecular weight of 312.75 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 63723469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).