2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid

C19H26N4O3 — CID 20694627

IUPAC2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid
SMILES[H]/N=C(\C)c1ccc(C2=NOC(CN3CCCN(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C19H26N4O3/c1-14(20)15-3-5-16(6-4-15)18-11-17(26-21-18)12-22-7-2-8-23(10-9-22)13-19(24)25/h3-6,17,20H,2,7-13H2,1H3,(H,24,25)/b20-14+
InChIKeyKRWFIGKZGMUATP-XSFVSMFZSA-N
MW358.44 g/mol
LogP1.66
Rot. Bonds6

About 2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 20694627) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID20694627
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid
SMILES[H]/N=C(\C)c1ccc(C2=NOC(CN3CCCN(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C19H26N4O3/c1-14(20)15-3-5-16(6-4-15)18-11-17(26-21-18)12-22-7-2-8-23(10-9-22)13-19(24)25/h3-6,17,20H,2,7-13H2,1H3,(H,24,25)/b20-14+
InChIKeyKRWFIGKZGMUATP-XSFVSMFZSA-N
XLogP1.66
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid (CID 20694627) is 2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid is [H]/N=C(\C)c1ccc(C2=NOC(CN3CCCN(CC(=O)O)CC3)C2)cc1.
What is the InChIKey of 2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is KRWFIGKZGMUATP-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-14(20)15-3-5-16(6-4-15)18-11-17(26-21-18)12-22-7-2-8-23(10-9-22)13-19(24)25/h3-6,17,20H,2,7-13H2,1H3,(H,24,25)/b20-14+.
What are the key properties of 2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 358.44 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 20694627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).