2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid

C15H20N2O4 — CID 107214390

IUPAC2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C15H20N2O4/c18-11-10-16-6-3-7-17(9-8-16)14(19)12-4-1-2-5-13(12)15(20)21/h1-2,4-5,18H,3,6-11H2,(H,20,21)
InChIKeyISDVQHPTQXFDDE-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.52
Rot. Bonds4

About 2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid

2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid (PubChem CID 107214390) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
PubChem CID107214390
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C15H20N2O4/c18-11-10-16-6-3-7-17(9-8-16)14(19)12-4-1-2-5-13(12)15(20)21/h1-2,4-5,18H,3,6-11H2,(H,20,21)
InChIKeyISDVQHPTQXFDDE-UHFFFAOYSA-N
XLogP0.52
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 81461505
(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210160
(2,6-dihydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107689707
2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 107223479
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715
(2,3-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 114343978
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 25360108
(4-bromophenyl)-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methanone
CID 78842568
(5-amino-1H-pyrazol-4-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107224095
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid (CID 107214390) is 2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid is O=C(O)c1ccccc1C(=O)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid?
The InChIKey is ISDVQHPTQXFDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-11-10-16-6-3-7-17(9-8-16)14(19)12-4-1-2-5-13(12)15(20)21/h1-2,4-5,18H,3,6-11H2,(H,20,21).
What are the key properties of 2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid?
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid is sourced from PubChem (CID 107214390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).