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

C14H19N3O4 — CID 62838704

IUPAC4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(CN1CCCNCC1)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C14H19N3O4/c18-12-8-10(2-3-11(12)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)
InChIKeyKFOJWESHISTQJD-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.32
Rot. Bonds4

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

4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 62838704) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid
PubChem CID62838704
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(CN1CCCNCC1)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C14H19N3O4/c18-12-8-10(2-3-11(12)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)
InChIKeyKFOJWESHISTQJD-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

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Related Compounds

4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 62833287
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838877
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide
CID 119906440
2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid
CID 62839797
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide;hydrochloride
CID 119906439
N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 18070461
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide
CID 54773502
N-[4-(carbamoylamino)phenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 62838478
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide;hydrochloride
CID 119906632
2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838706
N-(4-hydroxyphenyl)-2-piperazin-1-ylacetamide
CID 60850914
2-(1,4-diazepan-1-yl)-N-[3-(hydroxymethyl)phenyl]acetamide
CID 62838993

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid (CID 62838704) is 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid is O=C(CN1CCCNCC1)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is KFOJWESHISTQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-12-8-10(2-3-11(12)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 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid?
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-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 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 62838704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).