1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea

C14H16N2O3 — CID 75456637

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea
SMILESCC#CCCNC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O3/c1-2-3-4-7-15-14(17)16-9-11-5-6-12-13(8-11)19-10-18-12/h5-6,8H,4,7,9-10H2,1H3,(H2,15,16,17)
InChIKeyMQTUIQQHTJOKJL-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.63
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea

1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea (PubChem CID 75456637) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea
PubChem CID75456637
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea
SMILESCC#CCCNC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O3/c1-2-3-4-7-15-14(17)16-9-11-5-6-12-13(8-11)19-10-18-12/h5-6,8H,4,7,9-10H2,1H3,(H2,15,16,17)
InChIKeyMQTUIQQHTJOKJL-UHFFFAOYSA-N
XLogP1.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
CID 38270534
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
CID 71894166
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881604
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea
CID 95351385
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 38156912
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea (CID 75456637) is 1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea is CC#CCCNC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea?
The InChIKey is MQTUIQQHTJOKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-3-4-7-15-14(17)16-9-11-5-6-12-13(8-11)19-10-18-12/h5-6,8H,4,7,9-10H2,1H3,(H2,15,16,17).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea has a molecular weight of 260.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea is sourced from PubChem (CID 75456637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).