4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid

C12H16N2O3 — CID 20619421

IUPAC4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid
SMILESCCNC(=O)Nc1cc(C)c(C(=O)O)c(C)c1
InChIInChI=1S/C12H16N2O3/c1-4-13-12(17)14-9-5-7(2)10(11(15)16)8(3)6-9/h5-6H,4H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyKVLJDJBCUVNERL-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.14
Rot. Bonds3

About 4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid

4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid (PubChem CID 20619421) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid
PubChem CID20619421
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid
SMILESCCNC(=O)Nc1cc(C)c(C(=O)O)c(C)c1
InChIInChI=1S/C12H16N2O3/c1-4-13-12(17)14-9-5-7(2)10(11(15)16)8(3)6-9/h5-6H,4H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyKVLJDJBCUVNERL-UHFFFAOYSA-N
XLogP2.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid?
The IUPAC name of 4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid (CID 20619421) is 4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid is CCNC(=O)Nc1cc(C)c(C(=O)O)c(C)c1.
What is the InChIKey of 4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid?
The InChIKey is KVLJDJBCUVNERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-13-12(17)14-9-5-7(2)10(11(15)16)8(3)6-9/h5-6H,4H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid?
4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid is sourced from PubChem (CID 20619421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).