1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea

C25H27N5O2 — CID 152670243

IUPAC1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea
SMILESCc1cc(NC(=O)NN(c2ccccc2)c2cccc(N)c2)ccc1N1CCCCC1=O
InChIInChI=1S/C25H27N5O2/c1-18-16-20(13-14-23(18)29-15-6-5-12-24(29)31)27-25(32)28-30(21-9-3-2-4-10-21)22-11-7-8-19(26)17-22/h2-4,7-11,13-14,16-17H,5-6,12,15,26H2,1H3,(H2,27,28,32)
InChIKeyZLJMIAZQFJUAGS-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.97
Rot. Bonds5

About 1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea

1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea (PubChem CID 152670243) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea
PubChem CID152670243
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea
SMILESCc1cc(NC(=O)NN(c2ccccc2)c2cccc(N)c2)ccc1N1CCCCC1=O
InChIInChI=1S/C25H27N5O2/c1-18-16-20(13-14-23(18)29-15-6-5-12-24(29)31)27-25(32)28-30(21-9-3-2-4-10-21)22-11-7-8-19(26)17-22/h2-4,7-11,13-14,16-17H,5-6,12,15,26H2,1H3,(H2,27,28,32)
InChIKeyZLJMIAZQFJUAGS-UHFFFAOYSA-N
XLogP4.97
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-(3-cyanoanilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]-1-phenylurea
CID 10252634
phenyl N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamate
CID 7686624
[2-[3-methyl-4-(2-oxopiperidin-1-yl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 7687436
1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea
CID 10388923
4-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]benzoic acid
CID 45393767
N'-(3,5-dimethylphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679282
2-methoxy-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687400
1-(4-amino-2-methylphenyl)piperidin-2-one;ethane
CID 142825432
2,3-dimethyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 42140218
N-(3-fluorophenyl)-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679287

Frequently Asked Questions

What is the IUPAC name of 1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea?
The IUPAC name of 1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea (CID 152670243) is 1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea?
The canonical SMILES for 1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea is Cc1cc(NC(=O)NN(c2ccccc2)c2cccc(N)c2)ccc1N1CCCCC1=O.
What is the InChIKey of 1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea?
The InChIKey is ZLJMIAZQFJUAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-18-16-20(13-14-23(18)29-15-6-5-12-24(29)31)27-25(32)28-30(21-9-3-2-4-10-21)22-11-7-8-19(26)17-22/h2-4,7-11,13-14,16-17H,5-6,12,15,26H2,1H3,(H2,27,28,32).
What are the key properties of 1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea?
1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea has a molecular weight of 429.52 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea is sourced from PubChem (CID 152670243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).