N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide

C24H30N2O3 — CID 3456979

IUPACN-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide
SMILESCC(=O)N(C1=C(N2CCCCCC2)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIInChI=1S/C24H30N2O3/c1-17(27)26(18-11-5-4-6-12-18)22-21(25-15-9-2-3-10-16-25)23(28)19-13-7-8-14-20(19)24(22)29/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3
InChIKeyGQUZQBBSQVIVNS-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.33
Rot. Bonds3

About N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide

N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide (PubChem CID 3456979) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide
PubChem CID3456979
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC NameN-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide
SMILESCC(=O)N(C1=C(N2CCCCCC2)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIInChI=1S/C24H30N2O3/c1-17(27)26(18-11-5-4-6-12-18)22-21(25-15-9-2-3-10-16-25)23(28)19-13-7-8-14-20(19)24(22)29/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3
InChIKeyGQUZQBBSQVIVNS-UHFFFAOYSA-N
XLogP4.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide?
The IUPAC name of N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide (CID 3456979) is N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide?
The canonical SMILES for N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide is CC(=O)N(C1=C(N2CCCCCC2)C(=O)c2ccccc2C1=O)C1CCCCC1.
What is the InChIKey of N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide?
The InChIKey is GQUZQBBSQVIVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-17(27)26(18-11-5-4-6-12-18)22-21(25-15-9-2-3-10-16-25)23(28)19-13-7-8-14-20(19)24(22)29/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3.
What are the key properties of N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide?
N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide has a molecular weight of 394.52 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 3456979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).