4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid

C14H19ClN2O4 — CID 103244317

IUPAC4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
SMILESCOCCCCNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-21-7-3-2-6-16-9-13(18)17-12-8-10(14(19)20)4-5-11(12)15/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyIYARHRYCULQNJK-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.99
Rot. Bonds9

About 4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid

4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid (PubChem CID 103244317) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
PubChem CID103244317
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
SMILESCOCCCCNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-21-7-3-2-6-16-9-13(18)17-12-8-10(14(19)20)4-5-11(12)15/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyIYARHRYCULQNJK-UHFFFAOYSA-N
XLogP1.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid
CID 103235957
4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
CID 103230103
4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid
CID 106215260
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128
methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate
CID 108995150
N-(2,4-dichlorophenyl)-2-(3-methoxypropylamino)acetamide
CID 54828800
N-(2-chloro-5-fluorophenyl)-2-(2-methoxyethylamino)acetamide
CID 103808635
4-chloro-3-[[2-(2-methoxyethylamino)acetyl]amino]-N-methyl-N-propan-2-ylbenzamide
CID 119759883
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940
4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid
CID 106429885
3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
CID 82830565

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid (CID 103244317) is 4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid is COCCCCNCC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid?
The InChIKey is IYARHRYCULQNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-21-7-3-2-6-16-9-13(18)17-12-8-10(14(19)20)4-5-11(12)15/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid?
4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid has a molecular weight of 314.77 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 103244317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).