4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide

C22H30N2O4 — CID 109150262

IUPAC4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H30N2O4/c25-21(23-18-9-10-19-20(15-18)28-14-13-27-19)16-5-7-17(8-6-16)22(26)24-11-3-1-2-4-12-24/h9-10,15-17H,1-8,11-14H2,(H,23,25)
InChIKeyDDLPKUUQPHVAPR-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.61
Rot. Bonds3

About 4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide

4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide (PubChem CID 109150262) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
PubChem CID109150262
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H30N2O4/c25-21(23-18-9-10-19-20(15-18)28-14-13-27-19)16-5-7-17(8-6-16)22(26)24-11-3-1-2-4-12-24/h9-10,15-17H,1-8,11-14H2,(H,23,25)
InChIKeyDDLPKUUQPHVAPR-UHFFFAOYSA-N
XLogP3.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146056
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110344159
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170453
4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 109150257
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 66031472
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942469
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide
CID 109149490
ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate
CID 30806096
azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
CID 31611555
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 1072840

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide (CID 109150262) is 4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide?
The InChIKey is DDLPKUUQPHVAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c25-21(23-18-9-10-19-20(15-18)28-14-13-27-19)16-5-7-17(8-6-16)22(26)24-11-3-1-2-4-12-24/h9-10,15-17H,1-8,11-14H2,(H,23,25).
What are the key properties of 4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide?
4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide has a molecular weight of 386.49 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 109150262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).