5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride

C18H20ClN3O5 — CID 78333464

IUPAC5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride
SMILESCl.NCCCNC(=O)c1cccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1
InChIInChI=1S/C18H19N3O5.ClH/c19-7-2-8-20-16(23)11-3-1-4-12(9-11)17(24)21-13-5-6-15(22)14(10-13)18(25)26;/h1,3-6,9-10,22H,2,7-8,19H2,(H,20,23)(H,21,24)(H,25,26);1H
InChIKeyMFZJPQRZNSUMKE-UHFFFAOYSA-N
MW393.83 g/mol
LogP1.84
Rot. Bonds7

About 5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride

5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride (PubChem CID 78333464) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is 5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride
PubChem CID78333464
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Name5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride
SMILESCl.NCCCNC(=O)c1cccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1
InChIInChI=1S/C18H19N3O5.ClH/c19-7-2-8-20-16(23)11-3-1-4-12(9-11)17(24)21-13-5-6-15(22)14(10-13)18(25)26;/h1,3-6,9-10,22H,2,7-8,19H2,(H,20,23)(H,21,24)(H,25,26);1H
InChIKeyMFZJPQRZNSUMKE-UHFFFAOYSA-N
XLogP1.84
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid
CID 78333493
3-acetamido-N-(3-aminopropyl)benzamide
CID 82335696
5-[(2,3-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 114343235
4-[[3-[(2-hydroxybenzoyl)amino]benzoyl]amino]butanoic acid
CID 23118561
2-hydroxy-5-[(3-propoxybenzoyl)amino]benzoic acid
CID 28672191
5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid
CID 168604737
5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid
CID 168595086
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
CID 54754655
N-(3-aminopropyl)-3-iodobenzamide
CID 28978873
5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid
CID 62273492
3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid
CID 70661699
1-N-butyl-3-N-(3,4-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109051224

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride (CID 78333464) is 5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride is Cl.NCCCNC(=O)c1cccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is MFZJPQRZNSUMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5.ClH/c19-7-2-8-20-16(23)11-3-1-4-12(9-11)17(24)21-13-5-6-15(22)14(10-13)18(25)26;/h1,3-6,9-10,22H,2,7-8,19H2,(H,20,23)(H,21,24)(H,25,26);1H.
What are the key properties of 5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride?
5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 393.83 g/mol, XLogP of 1.84, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 78333464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).