1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea

C20H31N3O4 — CID 17268294

IUPAC1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea
SMILESCCCCCCCCCCCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H31N3O4/c1-2-3-4-5-6-7-8-9-10-11-19(24)22-23-20(25)21-16-12-13-17-18(14-16)27-15-26-17/h12-14H,2-11,15H2,1H3,(H,22,24)(H2,21,23,25)
InChIKeyRCFIYRWUODPBQP-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.49
Rot. Bonds11

About 1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea

1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea (PubChem CID 17268294) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea
PubChem CID17268294
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea
SMILESCCCCCCCCCCCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H31N3O4/c1-2-3-4-5-6-7-8-9-10-11-19(24)22-23-20(25)21-16-12-13-17-18(14-16)27-15-26-17/h12-14H,2-11,15H2,1H3,(H,22,24)(H2,21,23,25)
InChIKeyRCFIYRWUODPBQP-UHFFFAOYSA-N
XLogP4.49
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504
N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide
CID 109032303
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113123152
N-(1,3-benzodioxol-5-yl)-3-(propylcarbamoylamino)propanamide
CID 110370646
1-(4-chlorophenyl)-3-(octanoylamino)urea
CID 4170220
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea (CID 17268294) is 1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea is CCCCCCCCCCCC(=O)NNC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea?
The InChIKey is RCFIYRWUODPBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-2-3-4-5-6-7-8-9-10-11-19(24)22-23-20(25)21-16-12-13-17-18(14-16)27-15-26-17/h12-14H,2-11,15H2,1H3,(H,22,24)(H2,21,23,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea?
1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea has a molecular weight of 377.49 g/mol, XLogP of 4.49, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea is sourced from PubChem (CID 17268294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).