N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide

C21H30N2O4 — CID 92593061

IUPACN-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
SMILESCCOCC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(C)=O)CC2)C1
InChIInChI=1S/C21H30N2O4/c1-4-26-14-20(25)23-13-17-7-5-6-8-19(17)27-21(15-23)11-9-18(10-12-21)22(3)16(2)24/h5-8,18H,4,9-15H2,1-3H3
InChIKeyKQTDAYHLXFDIEZ-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.60
Rot. Bonds4

About N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide

N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide (PubChem CID 92593061) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
PubChem CID92593061
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC NameN-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
SMILESCCOCC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(C)=O)CC2)C1
InChIInChI=1S/C21H30N2O4/c1-4-26-14-20(25)23-13-17-7-5-6-8-19(17)27-21(15-23)11-9-18(10-12-21)22(3)16(2)24/h5-8,18H,4,9-15H2,1-3H3
InChIKeyKQTDAYHLXFDIEZ-UHFFFAOYSA-N
XLogP2.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
The IUPAC name of N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide (CID 92593061) is N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide.
What is the SMILES notation for N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
The canonical SMILES for N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide is CCOCC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(C)=O)CC2)C1.
What is the InChIKey of N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
The InChIKey is KQTDAYHLXFDIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-4-26-14-20(25)23-13-17-7-5-6-8-19(17)27-21(15-23)11-9-18(10-12-21)22(3)16(2)24/h5-8,18H,4,9-15H2,1-3H3.
What are the key properties of N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide has a molecular weight of 374.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide is sourced from PubChem (CID 92593061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).