3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea

C22H27N3O2 — CID 97282523

IUPAC3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea
SMILESCc1cccc(-c2ccc(NC(=O)N(C[C@H]3CCC(=O)N3)C(C)C)cc2)c1
InChIInChI=1S/C22H27N3O2/c1-15(2)25(14-20-11-12-21(26)23-20)22(27)24-19-9-7-17(8-10-19)18-6-4-5-16(3)13-18/h4-10,13,15,20H,11-12,14H2,1-3H3,(H,23,26)(H,24,27)/t20-/m1/s1
InChIKeyZKZQDNZISUNQGV-HXUWFJFHSA-N
MW365.48 g/mol
LogP4.18
Rot. Bonds5

About 3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea

3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea (PubChem CID 97282523) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea
PubChem CID97282523
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea
SMILESCc1cccc(-c2ccc(NC(=O)N(C[C@H]3CCC(=O)N3)C(C)C)cc2)c1
InChIInChI=1S/C22H27N3O2/c1-15(2)25(14-20-11-12-21(26)23-20)22(27)24-19-9-7-17(8-10-19)18-6-4-5-16(3)13-18/h4-10,13,15,20H,11-12,14H2,1-3H3,(H,23,26)(H,24,27)/t20-/m1/s1
InChIKeyZKZQDNZISUNQGV-HXUWFJFHSA-N
XLogP4.18
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-oxopyrrolidin-2-yl)methyl]-3-[2-(4-phenylphenyl)ethyl]-1-propan-2-ylurea
CID 138045164
N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yl-3-(1H-pyrazol-4-yl)benzamide
CID 95226268
3-phenyl-1-propan-2-yl-1-(pyrrolidin-2-ylmethyl)urea
CID 106613236
N-[4-(3-methylphenyl)phenyl]acetamide;propane
CID 142236943
1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea
CID 167924547
3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid
CID 107530294
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetamide
CID 42342365
1-benzyl-3-(3-methylphenyl)-1-propan-2-ylurea
CID 51295493
1-(3-aminopropyl)-3-(3-methylphenyl)-1-propan-2-ylurea
CID 43137073
1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-3-(3-methylphenyl)-1-propan-2-ylurea
CID 46111707
3-[(5-oxopyrrolidin-2-yl)methyl-propan-2-ylamino]propanoic acid
CID 107530300
4-(4-aminopyrimidin-2-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzamide
CID 122572625

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea?
The IUPAC name of 3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea (CID 97282523) is 3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea?
The canonical SMILES for 3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea is Cc1cccc(-c2ccc(NC(=O)N(C[C@H]3CCC(=O)N3)C(C)C)cc2)c1.
What is the InChIKey of 3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea?
The InChIKey is ZKZQDNZISUNQGV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-15(2)25(14-20-11-12-21(26)23-20)22(27)24-19-9-7-17(8-10-19)18-6-4-5-16(3)13-18/h4-10,13,15,20H,11-12,14H2,1-3H3,(H,23,26)(H,24,27)/t20-/m1/s1.
What are the key properties of 3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea?
3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea has a molecular weight of 365.48 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea is sourced from PubChem (CID 97282523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).