5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid

C14H19ClN2O3 — CID 61197584

IUPAC5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
SMILESCCCCCN(C)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-4-5-8-17(2)14(20)16-12-7-6-10(15)9-11(12)13(18)19/h6-7,9H,3-5,8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyJEIOUWQUUXEIAZ-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.69
Rot. Bonds6

About 5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid

5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid (PubChem CID 61197584) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
PubChem CID61197584
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
SMILESCCCCCN(C)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-4-5-8-17(2)14(20)16-12-7-6-10(15)9-11(12)13(18)19/h6-7,9H,3-5,8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyJEIOUWQUUXEIAZ-UHFFFAOYSA-N
XLogP3.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.69
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

5-fluoro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61199857
3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197209
5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61202525
5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid
CID 3474363
4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 43438601
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
CID 61186039
5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid
CID 63699250
5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid
CID 70363049
4-chloro-2-[methyl(pentyl)amino]benzoic acid
CID 63513449
1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 106441565
5-(dimethylamino)-2-(pentanoylamino)benzoic acid
CID 50782826

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid (CID 61197584) is 5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid is CCCCCN(C)C(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid?
The InChIKey is JEIOUWQUUXEIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-3-4-5-8-17(2)14(20)16-12-7-6-10(15)9-11(12)13(18)19/h6-7,9H,3-5,8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid?
5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61197584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).