2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid

C15H22N2O3 — CID 107223479

IUPAC2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCCN(CCO)CC1
InChIInChI=1S/C15H22N2O3/c18-11-10-16-6-3-7-17(9-8-16)12-13-4-1-2-5-14(13)15(19)20/h1-2,4-5,18H,3,6-12H2,(H,19,20)
InChIKeyFUMXEVWFECRDJC-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.88
Rot. Bonds5

About 2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid

2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid (PubChem CID 107223479) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid
PubChem CID107223479
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCCN(CCO)CC1
InChIInChI=1S/C15H22N2O3/c18-11-10-16-6-3-7-17(9-8-16)12-13-4-1-2-5-14(13)15(19)20/h1-2,4-5,18H,3,6-12H2,(H,19,20)
InChIKeyFUMXEVWFECRDJC-UHFFFAOYSA-N
XLogP0.88
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 74238345
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 62889305
[2-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24725290
CID 131887032
CID 131887032
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 25360108
3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43522420
2-[4-[(3-amino-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107347588
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
CID 56703546
4-(2-hydroxyethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]piperazine-1-carboxamide
CID 72920810
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid (CID 107223479) is 2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCCN(CCO)CC1.
What is the InChIKey of 2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
The InChIKey is FUMXEVWFECRDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c18-11-10-16-6-3-7-17(9-8-16)12-13-4-1-2-5-14(13)15(19)20/h1-2,4-5,18H,3,6-12H2,(H,19,20).
What are the key properties of 2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 0.88, 5 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-diazepan-1-yl]methyl]benzoic acid is sourced from PubChem (CID 107223479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).