1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea

C19H29N3O3 — CID 167823770

IUPAC1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea
SMILESCN(CCN(C)C1CC1)C(=O)NCCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H29N3O3/c1-21(16-6-7-16)10-11-22(2)19(23)20-9-3-4-15-5-8-17-18(14-15)25-13-12-24-17/h5,8,14,16H,3-4,6-7,9-13H2,1-2H3,(H,20,23)
InChIKeyXORXCFMZRGXFDG-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.13
Rot. Bonds8

About 1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea

1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea (PubChem CID 167823770) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea.

Molecular Properties

Compound Name1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea
PubChem CID167823770
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea
SMILESCN(CCN(C)C1CC1)C(=O)NCCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H29N3O3/c1-21(16-6-7-16)10-11-22(2)19(23)20-9-3-4-15-5-8-17-18(14-15)25-13-12-24-17/h5,8,14,16H,3-4,6-7,9-13H2,1-2H3,(H,20,23)
InChIKeyXORXCFMZRGXFDG-UHFFFAOYSA-N
XLogP2.13
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea?
The IUPAC name of 1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea (CID 167823770) is 1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea.
What is the SMILES notation for 1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea?
The canonical SMILES for 1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea is CN(CCN(C)C1CC1)C(=O)NCCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea?
The InChIKey is XORXCFMZRGXFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-21(16-6-7-16)10-11-22(2)19(23)20-9-3-4-15-5-8-17-18(14-15)25-13-12-24-17/h5,8,14,16H,3-4,6-7,9-13H2,1-2H3,(H,20,23).
What are the key properties of 1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea?
1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea has a molecular weight of 347.46 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea is sourced from PubChem (CID 167823770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).