1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea

C13H23N3O2 — CID 128694201

IUPAC1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea
SMILESCC(C)N(C)C(=O)NC1CC2CCCCN2C1=O
InChIInChI=1S/C13H23N3O2/c1-9(2)15(3)13(18)14-11-8-10-6-4-5-7-16(10)12(11)17/h9-11H,4-8H2,1-3H3,(H,14,18)
InChIKeyUCVIUVNYVQFIGQ-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.19
Rot. Bonds2

About 1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea

1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea (PubChem CID 128694201) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea
PubChem CID128694201
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea
SMILESCC(C)N(C)C(=O)NC1CC2CCCCN2C1=O
InChIInChI=1S/C13H23N3O2/c1-9(2)15(3)13(18)14-11-8-10-6-4-5-7-16(10)12(11)17/h9-11H,4-8H2,1-3H3,(H,14,18)
InChIKeyUCVIUVNYVQFIGQ-UHFFFAOYSA-N
XLogP1.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea?
The IUPAC name of 1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea (CID 128694201) is 1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea.
What is the SMILES notation for 1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea?
The canonical SMILES for 1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea is CC(C)N(C)C(=O)NC1CC2CCCCN2C1=O.
What is the InChIKey of 1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea?
The InChIKey is UCVIUVNYVQFIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-9(2)15(3)13(18)14-11-8-10-6-4-5-7-16(10)12(11)17/h9-11H,4-8H2,1-3H3,(H,14,18).
What are the key properties of 1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea?
1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea has a molecular weight of 253.35 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)-1-propan-2-ylurea is sourced from PubChem (CID 128694201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).