3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid

C14H16Cl2N2O3 — CID 61201944

IUPAC3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid
SMILESCC(C1CC1)N(C)C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C14H16Cl2N2O3/c1-7(8-3-4-8)18(2)14(21)17-12-10(13(19)20)5-9(15)6-11(12)16/h5-8H,3-4H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyCOTVSBQMOKQPAJ-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.95
Rot. Bonds4

About 3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid

3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 61201944) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid
PubChem CID61201944
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid
SMILESCC(C1CC1)N(C)C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C14H16Cl2N2O3/c1-7(8-3-4-8)18(2)14(21)17-12-10(13(19)20)5-9(15)6-11(12)16/h5-8H,3-4H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyCOTVSBQMOKQPAJ-UHFFFAOYSA-N
XLogP3.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-5-hydroxybenzoic acid
CID 61406052
5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61201200
3,5-dichloro-2-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61194367
3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 61206711
3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197209
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dichlorobenzoic acid
CID 62670541
3,5-dichloro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79202526
2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid
CID 61193637
2-[2-(carbamoylamino)propanoylamino]-3,5-dichlorobenzoic acid
CID 43360187
3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182305
2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,5-dichlorobenzoic acid
CID 43360198
2-[(2-amino-4-methylpentanoyl)amino]-3,5-dichlorobenzoic acid
CID 61161551

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid (CID 61201944) is 3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid is CC(C1CC1)N(C)C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is COTVSBQMOKQPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-7(8-3-4-8)18(2)14(21)17-12-10(13(19)20)5-9(15)6-11(12)16/h5-8H,3-4H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid?
3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 331.20 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61201944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).