1-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol

C19H34N2O2 — CID 10496106

IUPAC1-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N/OCC(O)CN1CCCCCC1)C2
InChIInChI=1S/C19H34N2O2/c1-18(2)15-8-9-19(18,3)17(12-15)20-23-14-16(22)13-21-10-6-4-5-7-11-21/h15-16,22H,4-14H2,1-3H3/b20-17+/t15-,16?,19+/m0/s1
InChIKeyMIZSKFRBTGZEQT-XFPFGHFJSA-N
MW322.49 g/mol
LogP3.44
Rot. Bonds5

About 1-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol

1-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol (PubChem CID 10496106) has the molecular formula C19H34N2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol
PubChem CID10496106
Molecular FormulaC19H34N2O2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC Name1-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N/OCC(O)CN1CCCCCC1)C2
InChIInChI=1S/C19H34N2O2/c1-18(2)15-8-9-19(18,3)17(12-15)20-23-14-16(22)13-21-10-6-4-5-7-11-21/h15-16,22H,4-14H2,1-3H3/b20-17+/t15-,16?,19+/m0/s1
InChIKeyMIZSKFRBTGZEQT-XFPFGHFJSA-N
XLogP3.44
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol (CID 10496106) is 1-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol is CC1(C)[C@H]2CC[C@]1(C)/C(=N/OCC(O)CN1CCCCCC1)C2.
What is the InChIKey of 1-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
The InChIKey is MIZSKFRBTGZEQT-XFPFGHFJSA-N. The full InChI is InChI=1S/C19H34N2O2/c1-18(2)15-8-9-19(18,3)17(12-15)20-23-14-16(22)13-21-10-6-4-5-7-11-21/h15-16,22H,4-14H2,1-3H3/b20-17+/t15-,16?,19+/m0/s1.
What are the key properties of 1-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
1-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol has a molecular weight of 322.49 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol is sourced from PubChem (CID 10496106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).