1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid

C14H16Cl2N2O3 — CID 81157002

IUPAC1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(Cl)c(NC(=O)CNC2(C(=O)O)CCC2)c1Cl
InChIInChI=1S/C14H16Cl2N2O3/c1-8-3-4-9(15)12(11(8)16)18-10(19)7-17-14(13(20)21)5-2-6-14/h3-4,17H,2,5-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyPYEDHWHPXNZJHA-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.84
Rot. Bonds5

About 1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid

1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 81157002) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
PubChem CID81157002
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(Cl)c(NC(=O)CNC2(C(=O)O)CCC2)c1Cl
InChIInChI=1S/C14H16Cl2N2O3/c1-8-3-4-9(15)12(11(8)16)18-10(19)7-17-14(13(20)21)5-2-6-14/h3-4,17H,2,5-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyPYEDHWHPXNZJHA-UHFFFAOYSA-N
XLogP2.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid
CID 62231070
2-(1-aminocyclohexyl)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 64683924
2-(tert-butylamino)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 27149947
2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263564
6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid
CID 43529433
N-(2,6-dichloro-3-methylphenyl)-2-ethoxyacetamide
CID 64591166
2-(azetidin-3-yl)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 64618728
1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
CID 81168189
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611350
2-(butan-2-ylamino)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 60646972
1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
CID 81166941
1-[[2-oxo-2-(4-propylanilino)ethyl]amino]cyclobutane-1-carboxylic acid
CID 81155992

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (CID 81157002) is 1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is Cc1ccc(Cl)c(NC(=O)CNC2(C(=O)O)CCC2)c1Cl.
What is the InChIKey of 1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is PYEDHWHPXNZJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-8-3-4-9(15)12(11(8)16)18-10(19)7-17-14(13(20)21)5-2-6-14/h3-4,17H,2,5-7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 331.20 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81157002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).