1-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea

C25H34N4O2 — CID 170908254

IUPAC1-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCC2CC(NC(=O)Nc3cc(C)cc(C)c3)C2(C)C)c1
InChIInChI=1S/C25H34N4O2/c1-15-7-16(2)10-20(9-15)27-23(30)26-14-19-13-22(25(19,5)6)29-24(31)28-21-11-17(3)8-18(4)12-21/h7-12,19,22H,13-14H2,1-6H3,(H2,26,27,30)(H2,28,29,31)
InChIKeyCWXDOWOVDBMGGW-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.28
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea

1-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea (PubChem CID 170908254) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea
PubChem CID170908254
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name1-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCC2CC(NC(=O)Nc3cc(C)cc(C)c3)C2(C)C)c1
InChIInChI=1S/C25H34N4O2/c1-15-7-16(2)10-20(9-15)27-23(30)26-14-19-13-22(25(19,5)6)29-24(31)28-21-11-17(3)8-18(4)12-21/h7-12,19,22H,13-14H2,1-6H3,(H2,26,27,30)(H2,28,29,31)
InChIKeyCWXDOWOVDBMGGW-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-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea with MolForge

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Related Compounds

1-[[(1R,3R)-2,2-dimethyl-3-(pyridin-4-ylcarbamoylamino)cyclobutyl]methyl]-3-pyridin-4-ylurea
CID 40532971
1-(cyclopropylmethyl)-3-(3,5-dimethylphenyl)urea
CID 5188255
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
4-[(3,5-dimethylphenyl)carbamoylamino]-3-methyloxolane-3-carboxylic acid
CID 66251119
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea
CID 40538203
2-[(3-fluoro-5-methylphenyl)carbamoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 82764542
1-(3,5-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 47194755
1-(3,5-dimethylphenyl)-3-[(1-phenylcyclopropyl)methyl]urea
CID 113213875
1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea
CID 84527152
N-(3-amino-2,2-dimethylcyclobutyl)-3,5-dimethylbenzamide
CID 114632427
1-but-3-ynyl-3-(3,5-dimethylphenyl)urea
CID 90537971

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea (CID 170908254) is 1-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea is Cc1cc(C)cc(NC(=O)NCC2CC(NC(=O)Nc3cc(C)cc(C)c3)C2(C)C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea?
The InChIKey is CWXDOWOVDBMGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-15-7-16(2)10-20(9-15)27-23(30)26-14-19-13-22(25(19,5)6)29-24(31)28-21-11-17(3)8-18(4)12-21/h7-12,19,22H,13-14H2,1-6H3,(H2,26,27,30)(H2,28,29,31).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea?
1-(3,5-dimethylphenyl)-3-[[3-[(3,5-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-(3,5-dimethylphenyl)-3-[[3-[(3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylcyclobutyl]methyl]urea is sourced from PubChem (CID 170908254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).