4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid

C14H20N2O3 — CID 90897710

IUPAC4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(c2ccc(CCO)cc2)CC1
InChIInChI=1S/C14H20N2O3/c17-11-6-12-2-4-13(5-3-12)15-7-1-8-16(10-9-15)14(18)19/h2-5,17H,1,6-11H2,(H,18,19)
InChIKeyJYTITMPDKIXSGS-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.41
Rot. Bonds3

About 4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid

4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid (PubChem CID 90897710) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid
PubChem CID90897710
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(c2ccc(CCO)cc2)CC1
InChIInChI=1S/C14H20N2O3/c17-11-6-12-2-4-13(5-3-12)15-7-1-8-16(10-9-15)14(18)19/h2-5,17H,1,6-11H2,(H,18,19)
InChIKeyJYTITMPDKIXSGS-UHFFFAOYSA-N
XLogP1.41
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid
CID 175592709
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-one
CID 110647409
(4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone
CID 86876351
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 59546040
4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid
CID 69368376
N-(2-phenylethyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113108912
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860765
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
CID 135263317
4-[4-(2-hydroxyethyl)phenyl]-1-methylpiperazin-2-one
CID 117340746

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid (CID 90897710) is 4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCCN(c2ccc(CCO)cc2)CC1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid?
The InChIKey is JYTITMPDKIXSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c17-11-6-12-2-4-13(5-3-12)15-7-1-8-16(10-9-15)14(18)19/h2-5,17H,1,6-11H2,(H,18,19).
What are the key properties of 4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid?
4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid has a molecular weight of 264.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 90897710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).