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

C14H18Cl2N2O3 — CID 61197209

IUPAC3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
SMILESCCCCCN(C)C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C14H18Cl2N2O3/c1-3-4-5-6-18(2)14(21)17-12-10(13(19)20)7-9(15)8-11(12)16/h7-8H,3-6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyWXWAPGCMNNTHHL-UHFFFAOYSA-N
MW333.22 g/mol
LogP4.35
Rot. Bonds6

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

3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid (PubChem CID 61197209) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is 3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
PubChem CID61197209
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
SMILESCCCCCN(C)C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C14H18Cl2N2O3/c1-3-4-5-6-18(2)14(21)17-12-10(13(19)20)7-9(15)8-11(12)16/h7-8H,3-6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyWXWAPGCMNNTHHL-UHFFFAOYSA-N
XLogP4.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid
CID 82831104
5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197584
3,5-dichloro-2-(octanoylamino)benzoic acid
CID 43331454
3,5-dichloro-2-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61194367
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,5-dichlorobenzoic acid
CID 43360198
3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid
CID 960380
2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid
CID 61193637
5-fluoro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61199857
3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid
CID 61201944
2-[[(2R)-2-aminopentanoyl]amino]-3,5-dichlorobenzoic acid
CID 107569132
3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
CID 61186039

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid (CID 61197209) is 3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid is CCCCCN(C)C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid?
The InChIKey is WXWAPGCMNNTHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-3-4-5-6-18(2)14(21)17-12-10(13(19)20)7-9(15)8-11(12)16/h7-8H,3-6H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid?
3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid has a molecular weight of 333.22 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61197209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).