[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium

C22H34N3O+ — CID 7406900

IUPAC[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium
SMILESO=C(C[NH2+]CCC1=CCCCC1)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C22H33N3O/c26-22(18-23-15-14-19-10-4-3-5-11-19)24-20-12-6-7-13-21(20)25-16-8-1-2-9-17-25/h6-7,10,12-13,23H,1-5,8-9,11,14-18H2,(H,24,26)/p+1
InChIKeyBFWJLIYCHQTHGN-UHFFFAOYSA-O
MW356.53 g/mol
LogP3.46
Rot. Bonds7

About [2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium

[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium (PubChem CID 7406900) has the molecular formula C22H34N3O+ and a molecular weight of 356.53 g/mol. Its IUPAC name is [2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium.

Molecular Properties

Compound Name[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium
PubChem CID7406900
Molecular FormulaC22H34N3O+
Molecular Weight356.53 g/mol
Exact Mass356.27
IUPAC Name[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium
SMILESO=C(C[NH2+]CCC1=CCCCC1)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C22H33N3O/c26-22(18-23-15-14-19-10-4-3-5-11-19)24-20-12-6-7-13-21(20)25-16-8-1-2-9-17-25/h6-7,10,12-13,23H,1-5,8-9,11,14-18H2,(H,24,26)/p+1
InChIKeyBFWJLIYCHQTHGN-UHFFFAOYSA-O
XLogP3.46
TPSA48.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium?
The IUPAC name of [2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium (CID 7406900) is [2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium.
What is the SMILES notation for [2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium?
The canonical SMILES for [2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium is O=C(C[NH2+]CCC1=CCCCC1)Nc1ccccc1N1CCCCCC1.
What is the InChIKey of [2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium?
The InChIKey is BFWJLIYCHQTHGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33N3O/c26-22(18-23-15-14-19-10-4-3-5-11-19)24-20-12-6-7-13-21(20)25-16-8-1-2-9-17-25/h6-7,10,12-13,23H,1-5,8-9,11,14-18H2,(H,24,26)/p+1.
What are the key properties of [2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium?
[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium has a molecular weight of 356.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-[2-(cyclohexen-1-yl)ethyl]azanium is sourced from PubChem (CID 7406900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).