1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea

C14H20N2O3 — CID 27459871

IUPAC1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
SMILESCCCCNC(=O)N[C@@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3/c1-3-4-7-15-14(17)16-10(2)11-5-6-12-13(8-11)19-9-18-12/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,15,16,17)/t10-/m0/s1
InChIKeyCAZLYHKCPQPPHH-JTQLQIEISA-N
MW264.32 g/mol
LogP2.58
Rot. Bonds5

About 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea

1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea (PubChem CID 27459871) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea.

Molecular Properties

Compound Name1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
PubChem CID27459871
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
SMILESCCCCNC(=O)N[C@@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3/c1-3-4-7-15-14(17)16-10(2)11-5-6-12-13(8-11)19-9-18-12/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,15,16,17)/t10-/m0/s1
InChIKeyCAZLYHKCPQPPHH-JTQLQIEISA-N
XLogP2.58
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propylurea
CID 29024804
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60853625
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
CID 60648461
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclopropylamino)propanamide
CID 60868181
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
CID 47139460
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide
CID 18152940

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea?
The IUPAC name of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea (CID 27459871) is 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea.
What is the SMILES notation for 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea?
The canonical SMILES for 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea is CCCCNC(=O)N[C@@H](C)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea?
The InChIKey is CAZLYHKCPQPPHH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-4-7-15-14(17)16-10(2)11-5-6-12-13(8-11)19-9-18-12/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,15,16,17)/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea?
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea has a molecular weight of 264.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea is sourced from PubChem (CID 27459871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).