3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide

C19H27N3O5 — CID 55931080

IUPAC3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide
SMILESO=C(CCNC(=O)NCCOc1ccc2c(c1)OCO2)NC1CCCCC1
InChIInChI=1S/C19H27N3O5/c23-18(22-14-4-2-1-3-5-14)8-9-20-19(24)21-10-11-25-15-6-7-16-17(12-15)27-13-26-16/h6-7,12,14H,1-5,8-11,13H2,(H,22,23)(H2,20,21,24)
InChIKeyHSNOYKLAHKHKOH-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.93
Rot. Bonds8

About 3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide

3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide (PubChem CID 55931080) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide
PubChem CID55931080
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide
SMILESO=C(CCNC(=O)NCCOc1ccc2c(c1)OCO2)NC1CCCCC1
InChIInChI=1S/C19H27N3O5/c23-18(22-14-4-2-1-3-5-14)8-9-20-19(24)21-10-11-25-15-6-7-16-17(12-15)27-13-26-16/h6-7,12,14H,1-5,8-11,13H2,(H,22,23)(H2,20,21,24)
InChIKeyHSNOYKLAHKHKOH-UHFFFAOYSA-N
XLogP1.93
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 112975116
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea
CID 154773996
3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111381134
N-(1,3-benzodioxol-5-ylmethyl)-3-(cyclohexylcarbamoylamino)-N-methylpropanamide
CID 16614852
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide
CID 18152940
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167762290
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735550
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2,6-dichlorophenyl)urea
CID 112975228
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
CID 55741471

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide (CID 55931080) is 3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide is O=C(CCNC(=O)NCCOc1ccc2c(c1)OCO2)NC1CCCCC1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide?
The InChIKey is HSNOYKLAHKHKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c23-18(22-14-4-2-1-3-5-14)8-9-20-19(24)21-10-11-25-15-6-7-16-17(12-15)27-13-26-16/h6-7,12,14H,1-5,8-11,13H2,(H,22,23)(H2,20,21,24).
What are the key properties of 3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide?
3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide has a molecular weight of 377.44 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide is sourced from PubChem (CID 55931080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).