2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid

C15H22N2O4 — CID 65061405

IUPAC2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESCOc1ccc(O)c(CN2CCCN(CC(=O)O)CC2)c1
InChIInChI=1S/C15H22N2O4/c1-21-13-3-4-14(18)12(9-13)10-16-5-2-6-17(8-7-16)11-15(19)20/h3-4,9,18H,2,5-8,10-11H2,1H3,(H,19,20)
InChIKeyNSLTUEHANJHKAP-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.99
Rot. Bonds5

About 2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 65061405) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID65061405
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESCOc1ccc(O)c(CN2CCCN(CC(=O)O)CC2)c1
InChIInChI=1S/C15H22N2O4/c1-21-13-3-4-14(18)12(9-13)10-16-5-2-6-17(8-7-16)11-15(19)20/h3-4,9,18H,2,5-8,10-11H2,1H3,(H,19,20)
InChIKeyNSLTUEHANJHKAP-UHFFFAOYSA-N
XLogP0.99
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid with MolForge

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Related Compounds

4-methoxy-2-[(4-propylpiperazin-1-yl)methyl]phenol
CID 82975290
2-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065719
4-methoxy-2-(1,4,7-triazonan-1-ylmethyl)phenol
CID 165144364
2-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenol
CID 1371281
3-ethyl-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65069026
4-methoxy-2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol
CID 782278
N-[[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 103917998
4-methoxy-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 82981208
2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid
CID 81296549
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 86737178
2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-methoxyphenol
CID 82980053
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30986347

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid (CID 65061405) is 2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid is COc1ccc(O)c(CN2CCCN(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is NSLTUEHANJHKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-21-13-3-4-14(18)12(9-13)10-16-5-2-6-17(8-7-16)11-15(19)20/h3-4,9,18H,2,5-8,10-11H2,1H3,(H,19,20).
What are the key properties of 2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 294.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65061405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).