1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea

C19H28N4O2 — CID 95152001

IUPAC1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
SMILESCc1cc(NC(=O)N[C@H](C)CN2CCCC2=O)ccc1N1CCCC1
InChIInChI=1S/C19H28N4O2/c1-14-12-16(7-8-17(14)22-9-3-4-10-22)21-19(25)20-15(2)13-23-11-5-6-18(23)24/h7-8,12,15H,3-6,9-11,13H2,1-2H3,(H2,20,21,25)/t15-/m1/s1
InChIKeyZAUZNASUOAXWJA-OAHLLOKOSA-N
MW344.46 g/mol
LogP2.73
Rot. Bonds5

About 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea

1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea (PubChem CID 95152001) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
PubChem CID95152001
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
SMILESCc1cc(NC(=O)N[C@H](C)CN2CCCC2=O)ccc1N1CCCC1
InChIInChI=1S/C19H28N4O2/c1-14-12-16(7-8-17(14)22-9-3-4-10-22)21-19(25)20-15(2)13-23-11-5-6-18(23)24/h7-8,12,15H,3-6,9-11,13H2,1-2H3,(H2,20,21,25)/t15-/m1/s1
InChIKeyZAUZNASUOAXWJA-OAHLLOKOSA-N
XLogP2.73
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
The IUPAC name of 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea (CID 95152001) is 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea is Cc1cc(NC(=O)N[C@H](C)CN2CCCC2=O)ccc1N1CCCC1.
What is the InChIKey of 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
The InChIKey is ZAUZNASUOAXWJA-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14-12-16(7-8-17(14)22-9-3-4-10-22)21-19(25)20-15(2)13-23-11-5-6-18(23)24/h7-8,12,15H,3-6,9-11,13H2,1-2H3,(H2,20,21,25)/t15-/m1/s1.
What are the key properties of 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea has a molecular weight of 344.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea is sourced from PubChem (CID 95152001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).