1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea

C16H31N3O2 — CID 75496817

IUPAC1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
SMILESCC(C)N1CCC(CNC(=O)N(C)CC2CCOCC2)C1
InChIInChI=1S/C16H31N3O2/c1-13(2)19-7-4-15(12-19)10-17-16(20)18(3)11-14-5-8-21-9-6-14/h13-15H,4-12H2,1-3H3,(H,17,20)
InChIKeyIILQQJWNQRGIMR-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.78
Rot. Bonds5

About 1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea

1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea (PubChem CID 75496817) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
PubChem CID75496817
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
SMILESCC(C)N1CCC(CNC(=O)N(C)CC2CCOCC2)C1
InChIInChI=1S/C16H31N3O2/c1-13(2)19-7-4-15(12-19)10-17-16(20)18(3)11-14-5-8-21-9-6-14/h13-15H,4-12H2,1-3H3,(H,17,20)
InChIKeyIILQQJWNQRGIMR-UHFFFAOYSA-N
XLogP1.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea (CID 75496817) is 1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea is CC(C)N1CCC(CNC(=O)N(C)CC2CCOCC2)C1.
What is the InChIKey of 1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
The InChIKey is IILQQJWNQRGIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-13(2)19-7-4-15(12-19)10-17-16(20)18(3)11-14-5-8-21-9-6-14/h13-15H,4-12H2,1-3H3,(H,17,20).
What are the key properties of 1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea has a molecular weight of 297.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxan-4-ylmethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 75496817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).