1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol

C22H34N2O2 — CID 19744156

IUPAC1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol
SMILESCCCCNCC(O)CO/N=C1\CCCCCC\C1=C\c1ccccc1
InChIInChI=1S/C22H34N2O2/c1-2-3-15-23-17-21(25)18-26-24-22-14-10-5-4-9-13-20(22)16-19-11-7-6-8-12-19/h6-8,11-12,16,21,23,25H,2-5,9-10,13-15,17-18H2,1H3/b20-16-,24-22+
InChIKeyKQHCIBZKQZQGEN-IXHCEJPRSA-N
MW358.53 g/mol
LogP4.55
Rot. Bonds9

About 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol

1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol (PubChem CID 19744156) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol
PubChem CID19744156
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol
SMILESCCCCNCC(O)CO/N=C1\CCCCCC\C1=C\c1ccccc1
InChIInChI=1S/C22H34N2O2/c1-2-3-15-23-17-21(25)18-26-24-22-14-10-5-4-9-13-20(22)16-19-11-7-6-8-12-19/h6-8,11-12,16,21,23,25H,2-5,9-10,13-15,17-18H2,1H3/b20-16-,24-22+
InChIKeyKQHCIBZKQZQGEN-IXHCEJPRSA-N
XLogP4.55
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol?
The IUPAC name of 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol (CID 19744156) is 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol.
What is the SMILES notation for 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol?
The canonical SMILES for 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol is CCCCNCC(O)CO/N=C1\CCCCCC\C1=C\c1ccccc1.
What is the InChIKey of 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol?
The InChIKey is KQHCIBZKQZQGEN-IXHCEJPRSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-2-3-15-23-17-21(25)18-26-24-22-14-10-5-4-9-13-20(22)16-19-11-7-6-8-12-19/h6-8,11-12,16,21,23,25H,2-5,9-10,13-15,17-18H2,1H3/b20-16-,24-22+.
What are the key properties of 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol?
1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol has a molecular weight of 358.53 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(2Z)-2-benzylidenecyclooctylidene]amino]oxy-3-(butylamino)propan-2-ol is sourced from PubChem (CID 19744156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).