2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid

C14H19N3O4 — CID 62839797

IUPAC2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid
SMILESO=C(CN1CCCNCC1)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C14H19N3O4/c18-10-2-3-12(11(8-10)14(20)21)16-13(19)9-17-6-1-4-15-5-7-17/h2-3,8,15,18H,1,4-7,9H2,(H,16,19)(H,20,21)
InChIKeyOKEUCTGBWNNIMZ-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.32
Rot. Bonds4

About 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid

2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid (PubChem CID 62839797) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid
PubChem CID62839797
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid
SMILESO=C(CN1CCCNCC1)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C14H19N3O4/c18-10-2-3-12(11(8-10)14(20)21)16-13(19)9-17-6-1-4-15-5-7-17/h2-3,8,15,18H,1,4-7,9H2,(H,16,19)(H,20,21)
InChIKeyOKEUCTGBWNNIMZ-UHFFFAOYSA-N
XLogP0.32
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838706
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 62838704
2-(1,4-diazepan-1-yl)-N-(2,4-dichlorophenyl)acetamide
CID 55122695
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 62833287
4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid
CID 61157931
5-hydroxy-2-(piperazine-1-carbonylamino)benzoic acid
CID 61406146
2-(1,4-diazepan-1-yl)-N-(2,5-dichlorophenyl)acetamide;hydrochloride
CID 119906433
N-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 107790106
N-(4-hydroxyphenyl)-2-piperazin-1-ylacetamide
CID 60850914
N-(2-chloro-4-cyanophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 107808016
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838877
N-(2-bromo-5-methylphenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 82756955

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid (CID 62839797) is 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid is O=C(CN1CCCNCC1)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid?
The InChIKey is OKEUCTGBWNNIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-10-2-3-12(11(8-10)14(20)21)16-13(19)9-17-6-1-4-15-5-7-17/h2-3,8,15,18H,1,4-7,9H2,(H,16,19)(H,20,21).
What are the key properties of 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid?
2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 62839797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).