3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea

C13H24N4O — CID 100686969

IUPAC3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea
SMILESC[C@@H](C#N)CNC(=O)N(C)CCCN1CCCC1
InChIInChI=1S/C13H24N4O/c1-12(10-14)11-15-13(18)16(2)6-5-9-17-7-3-4-8-17/h12H,3-9,11H2,1-2H3,(H,15,18)/t12-/m0/s1
InChIKeyUQZBJGNESRYRHL-LBPRGKRZSA-N
MW252.36 g/mol
LogP1.27
Rot. Bonds6

About 3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea

3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea (PubChem CID 100686969) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

Compound Name3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea
PubChem CID100686969
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea
SMILESC[C@@H](C#N)CNC(=O)N(C)CCCN1CCCC1
InChIInChI=1S/C13H24N4O/c1-12(10-14)11-15-13(18)16(2)6-5-9-17-7-3-4-8-17/h12H,3-9,11H2,1-2H3,(H,15,18)/t12-/m0/s1
InChIKeyUQZBJGNESRYRHL-LBPRGKRZSA-N
XLogP1.27
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea?
The IUPAC name of 3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea (CID 100686969) is 3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea.
What is the SMILES notation for 3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea?
The canonical SMILES for 3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea is C[C@@H](C#N)CNC(=O)N(C)CCCN1CCCC1.
What is the InChIKey of 3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea?
The InChIKey is UQZBJGNESRYRHL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24N4O/c1-12(10-14)11-15-13(18)16(2)6-5-9-17-7-3-4-8-17/h12H,3-9,11H2,1-2H3,(H,15,18)/t12-/m0/s1.
What are the key properties of 3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea?
3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea has a molecular weight of 252.36 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-cyanopropyl]-1-methyl-1-(3-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 100686969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).