1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea

C16H20N4O — CID 95975783

IUPAC1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea
SMILESC[C@@H]1CN(C2CC2)C[C@@H]1NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H20N4O/c1-11-9-20(14-6-7-14)10-15(11)19-16(21)18-13-4-2-12(8-17)3-5-13/h2-5,11,14-15H,6-7,9-10H2,1H3,(H2,18,19,21)/t11-,15+/m1/s1
InChIKeyDCRROLHLQVPKFE-ABAIWWIYSA-N
MW284.36 g/mol
LogP2.16
Rot. Bonds3

About 1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea

1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea (PubChem CID 95975783) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea
PubChem CID95975783
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea
SMILESC[C@@H]1CN(C2CC2)C[C@@H]1NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H20N4O/c1-11-9-20(14-6-7-14)10-15(11)19-16(21)18-13-4-2-12(8-17)3-5-13/h2-5,11,14-15H,6-7,9-10H2,1H3,(H2,18,19,21)/t11-,15+/m1/s1
InChIKeyDCRROLHLQVPKFE-ABAIWWIYSA-N
XLogP2.16
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 1466933
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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea (CID 95975783) is 1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea is C[C@@H]1CN(C2CC2)C[C@@H]1NC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea?
The InChIKey is DCRROLHLQVPKFE-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-11-9-20(14-6-7-14)10-15(11)19-16(21)18-13-4-2-12(8-17)3-5-13/h2-5,11,14-15H,6-7,9-10H2,1H3,(H2,18,19,21)/t11-,15+/m1/s1.
What are the key properties of 1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea?
1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea has a molecular weight of 284.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea is sourced from PubChem (CID 95975783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).