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

C14H20ClN3O3 — CID 103235957

IUPAC4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid
SMILESCN(C)CCCNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-18(2)7-3-6-16-9-13(19)17-12-8-10(14(20)21)4-5-11(12)15/h4-5,8,16H,3,6-7,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyDTNPFVRBNJPZHN-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.52
Rot. Bonds8

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

4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid (PubChem CID 103235957) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid
PubChem CID103235957
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid
SMILESCN(C)CCCNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-18(2)7-3-6-16-9-13(19)17-12-8-10(14(20)21)4-5-11(12)15/h4-5,8,16H,3,6-7,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyDTNPFVRBNJPZHN-UHFFFAOYSA-N
XLogP1.52
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.52
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

methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate
CID 108995150
4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
CID 103244317
4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid
CID 106215260
4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
CID 103230103
N-(5-chloro-2-methylphenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 43405018
N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 108995126
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid
CID 106429885
4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid
CID 103251048
4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
CID 103231105
3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 106178119

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid (CID 103235957) is 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid is CN(C)CCCNCC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid?
The InChIKey is DTNPFVRBNJPZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-18(2)7-3-6-16-9-13(19)17-12-8-10(14(20)21)4-5-11(12)15/h4-5,8,16H,3,6-7,9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid?
4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid has a molecular weight of 313.79 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid is sourced from PubChem (CID 103235957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).