1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea

C8H17N3O — CID 59735239

IUPAC1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea
SMILESCNC(=O)NCC1CCN(C)C1
InChIInChI=1S/C8H17N3O/c1-9-8(12)10-5-7-3-4-11(2)6-7/h7H,3-6H2,1-2H3,(H2,9,10,12)
InChIKeyNKIOHORMYZJSGT-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.13
Rot. Bonds2

About 1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea

1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea (PubChem CID 59735239) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea
PubChem CID59735239
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea
SMILESCNC(=O)NCC1CCN(C)C1
InChIInChI=1S/C8H17N3O/c1-9-8(12)10-5-7-3-4-11(2)6-7/h7H,3-6H2,1-2H3,(H2,9,10,12)
InChIKeyNKIOHORMYZJSGT-UHFFFAOYSA-N
XLogP-0.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea (CID 59735239) is 1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea is CNC(=O)NCC1CCN(C)C1.
What is the InChIKey of 1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea?
The InChIKey is NKIOHORMYZJSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-9-8(12)10-5-7-3-4-11(2)6-7/h7H,3-6H2,1-2H3,(H2,9,10,12).
What are the key properties of 1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea?
1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea has a molecular weight of 171.24 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 59735239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).