4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide

C21H30N2O4 — CID 109149881

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide
SMILESCCCCCNC(=O)C1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H30N2O4/c1-2-3-4-11-22-20(24)15-5-7-16(8-6-15)21(25)23-17-9-10-18-19(14-17)27-13-12-26-18/h9-10,14-16H,2-8,11-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyZMOBNBWESOZQSQ-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.51
Rot. Bonds7

About 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide (PubChem CID 109149881) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide
PubChem CID109149881
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide
SMILESCCCCCNC(=O)C1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H30N2O4/c1-2-3-4-11-22-20(24)15-5-7-16(8-6-15)21(25)23-17-9-10-18-19(14-17)27-13-12-26-18/h9-10,14-16H,2-8,11-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyZMOBNBWESOZQSQ-UHFFFAOYSA-N
XLogP3.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide
CID 109149490
4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149868
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3220602
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pentylamino)propanamide
CID 109032304
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
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)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146056
4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
CID 109150262
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43236461

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide (CID 109149881) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide is CCCCCNC(=O)C1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide?
The InChIKey is ZMOBNBWESOZQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-2-3-4-11-22-20(24)15-5-7-16(8-6-15)21(25)23-17-9-10-18-19(14-17)27-13-12-26-18/h9-10,14-16H,2-8,11-13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide has a molecular weight of 374.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 109149881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).