1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea

C26H25N5O2 — CID 10252634

IUPAC1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea
SMILESCc1cc(NC(=O)N(Nc2cccc(C#N)c2)c2ccccc2)ccc1N1CCCCC1=O
InChIInChI=1S/C26H25N5O2/c1-19-16-21(13-14-24(19)30-15-6-5-12-25(30)32)28-26(33)31(23-10-3-2-4-11-23)29-22-9-7-8-20(17-22)18-27/h2-4,7-11,13-14,16-17,29H,5-6,12,15H2,1H3,(H,28,33)
InChIKeyQMICLVFOVCGRIR-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.45
Rot. Bonds5

About 1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea

1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea (PubChem CID 10252634) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea.

Molecular Properties

Compound Name1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea
PubChem CID10252634
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea
SMILESCc1cc(NC(=O)N(Nc2cccc(C#N)c2)c2ccccc2)ccc1N1CCCCC1=O
InChIInChI=1S/C26H25N5O2/c1-19-16-21(13-14-24(19)30-15-6-5-12-25(30)32)28-26(33)31(23-10-3-2-4-11-23)29-22-9-7-8-20(17-22)18-27/h2-4,7-11,13-14,16-17,29H,5-6,12,15H2,1H3,(H,28,33)
InChIKeyQMICLVFOVCGRIR-UHFFFAOYSA-N
XLogP5.45
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea
CID 152670243
N-(3-fluorophenyl)-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679287
N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]cyclopropanecarboxamide
CID 7687364
2,6-difluoro-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687375
phenyl N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamate
CID 7686624
N-(3-fluorophenyl)-N'-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 30680044
4-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]benzoic acid
CID 45393767
2-methoxy-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687400
N-(3-methoxyphenyl)-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679288
2,3-dimethyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 42140218
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 18204867
N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]adamantane-1-carboxamide
CID 7687446

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea?
The IUPAC name of 1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea (CID 10252634) is 1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea.
What is the SMILES notation for 1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea?
The canonical SMILES for 1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea is Cc1cc(NC(=O)N(Nc2cccc(C#N)c2)c2ccccc2)ccc1N1CCCCC1=O.
What is the InChIKey of 1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea?
The InChIKey is QMICLVFOVCGRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-19-16-21(13-14-24(19)30-15-6-5-12-25(30)32)28-26(33)31(23-10-3-2-4-11-23)29-22-9-7-8-20(17-22)18-27/h2-4,7-11,13-14,16-17,29H,5-6,12,15H2,1H3,(H,28,33).
What are the key properties of 1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea?
1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea has a molecular weight of 439.52 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea is sourced from PubChem (CID 10252634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).