1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea

C25H34N4O2 — CID 4248400

IUPAC1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea
SMILESCc1cccc(NC(=O)NCC2CC(NC(=O)Nc3cccc(C)c3C)C2(C)C)c1C
InChIInChI=1S/C25H34N4O2/c1-15-9-7-11-20(17(15)3)27-23(30)26-14-19-13-22(25(19,5)6)29-24(31)28-21-12-8-10-16(2)18(21)4/h7-12,19,22H,13-14H2,1-6H3,(H2,26,27,30)(H2,28,29,31)
InChIKeyIOHOOSISEDKQAW-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.28
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea

1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea (PubChem CID 4248400) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea
PubChem CID4248400
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea
SMILESCc1cccc(NC(=O)NCC2CC(NC(=O)Nc3cccc(C)c3C)C2(C)C)c1C
InChIInChI=1S/C25H34N4O2/c1-15-9-7-11-20(17(15)3)27-23(30)26-14-19-13-22(25(19,5)6)29-24(31)28-21-12-8-10-16(2)18(21)4/h7-12,19,22H,13-14H2,1-6H3,(H2,26,27,30)(H2,28,29,31)
InChIKeyIOHOOSISEDKQAW-UHFFFAOYSA-N
XLogP5.28
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea with MolForge

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Related Compounds

1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 17263304
1-(2-iodophenyl)-3-[[3-[[(2-iodophenyl)carbamoylamino]methyl]-2,2-dimethylcyclobutyl]methyl]urea
CID 170908270
1-[[2,2-dimethyl-3-(2,3,4,5-tetrahydropyridin-6-ylcarbamoylamino)cyclobutyl]methyl]-3-(2,3,4,5-tetrahydropyridin-6-yl)urea
CID 170908255
1-(2,3-dimethylphenyl)-3-(2-hydroxyethyl)urea
CID 47238057
2-(3-acetamido-2,2-dimethylcyclobutyl)-N-(2-methylphenyl)acetamide
CID 170908371
1-(2,3-dimethylphenyl)-3-(3-methylbutyl)urea
CID 47192192
1-(3-amino-2,2-dimethylcyclobutyl)-3-(2-fluorophenyl)urea
CID 114632529
1-(2,3-dimethylphenyl)-3-(phenoxymethyl)urea
CID 108888843
N-cycloheptyl-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 38510500
1-(3-hydroxy-2,2-dimethylcyclobutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 114631435
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836697

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea (CID 4248400) is 1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea is Cc1cccc(NC(=O)NCC2CC(NC(=O)Nc3cccc(C)c3C)C2(C)C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea?
The InChIKey is IOHOOSISEDKQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-15-9-7-11-20(17(15)3)27-23(30)26-14-19-13-22(25(19,5)6)29-24(31)28-21-12-8-10-16(2)18(21)4/h7-12,19,22H,13-14H2,1-6H3,(H2,26,27,30)(H2,28,29,31).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea?
1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea has a molecular weight of 422.57 g/mol, XLogP of 5.28, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[[3-[(2,3-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea is sourced from PubChem (CID 4248400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).