N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

C22H32N2O2 — CID 110201058

IUPACN-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN1CCCCCC(O)c2cc(C(=O)NCCC3=CCCCC3)ccc21
InChIInChI=1S/C22H32N2O2/c1-24-15-7-3-6-10-21(25)19-16-18(11-12-20(19)24)22(26)23-14-13-17-8-4-2-5-9-17/h8,11-12,16,21,25H,2-7,9-10,13-15H2,1H3,(H,23,26)
InChIKeyKDQMWWAOFUSWKP-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.35
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (PubChem CID 110201058) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
PubChem CID110201058
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN1CCCCCC(O)c2cc(C(=O)NCCC3=CCCCC3)ccc21
InChIInChI=1S/C22H32N2O2/c1-24-15-7-3-6-10-21(25)19-16-18(11-12-20(19)24)22(26)23-14-13-17-8-4-2-5-9-17/h8,11-12,16,21,25H,2-7,9-10,13-15H2,1H3,(H,23,26)
InChIKeyKDQMWWAOFUSWKP-UHFFFAOYSA-N
XLogP4.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (CID 110201058) is N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is CN1CCCCCC(O)c2cc(C(=O)NCCC3=CCCCC3)ccc21.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The InChIKey is KDQMWWAOFUSWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-24-15-7-3-6-10-21(25)19-16-18(11-12-20(19)24)22(26)23-14-13-17-8-4-2-5-9-17/h8,11-12,16,21,25H,2-7,9-10,13-15H2,1H3,(H,23,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide has a molecular weight of 356.51 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is sourced from PubChem (CID 110201058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).