3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea

C18H26N4O — CID 72859937

IUPAC3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
SMILESCC(C)[C@@H]1CN(Cc2ccccc2C#N)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C18H26N4O/c1-13(2)16-11-22(12-17(16)20-18(23)21(3)4)10-15-8-6-5-7-14(15)9-19/h5-8,13,16-17H,10-12H2,1-4H3,(H,20,23)/t16-,17+/m0/s1
InChIKeyIXNOONHNPWDERO-DLBZAZTESA-N
MW314.43 g/mol
LogP2.29
Rot. Bonds4

About 3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea

3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea (PubChem CID 72859937) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
PubChem CID72859937
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
SMILESCC(C)[C@@H]1CN(Cc2ccccc2C#N)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C18H26N4O/c1-13(2)16-11-22(12-17(16)20-18(23)21(3)4)10-15-8-6-5-7-14(15)9-19/h5-8,13,16-17H,10-12H2,1-4H3,(H,20,23)/t16-,17+/m0/s1
InChIKeyIXNOONHNPWDERO-DLBZAZTESA-N
XLogP2.29
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea (CID 72859937) is 3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea is CC(C)[C@@H]1CN(Cc2ccccc2C#N)C[C@H]1NC(=O)N(C)C.
What is the InChIKey of 3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The InChIKey is IXNOONHNPWDERO-DLBZAZTESA-N. The full InChI is InChI=1S/C18H26N4O/c1-13(2)16-11-22(12-17(16)20-18(23)21(3)4)10-15-8-6-5-7-14(15)9-19/h5-8,13,16-17H,10-12H2,1-4H3,(H,20,23)/t16-,17+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea has a molecular weight of 314.43 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 72859937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).