1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea

C13H20N4O — CID 107654653

IUPAC1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea
SMILES[H]/N=C(\N)C(C)(C)CNC(=O)NCc1ccccc1
InChIInChI=1S/C13H20N4O/c1-13(2,11(14)15)9-17-12(18)16-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H3,14,15)(H2,16,17,18)
InChIKeyMIXFLRQXLVZRST-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.45
Rot. Bonds5

About 1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea

1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea (PubChem CID 107654653) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea.

Molecular Properties

Compound Name1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea
PubChem CID107654653
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea
SMILES[H]/N=C(\N)C(C)(C)CNC(=O)NCc1ccccc1
InChIInChI=1S/C13H20N4O/c1-13(2,11(14)15)9-17-12(18)16-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H3,14,15)(H2,16,17,18)
InChIKeyMIXFLRQXLVZRST-UHFFFAOYSA-N
XLogP1.45
TPSA91.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(2-methyl-2-phenylpropyl)urea
CID 38887064
1-[2-(aminomethyl)-2-ethylbutyl]-3-benzylurea
CID 106251034
3-[(4-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanamide
CID 56813966
1-benzyl-3-(2,3,3-trimethylbutan-2-yl)urea
CID 131211782
carbamimidoyl N-benzylcarbamate
CID 68502456
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428746
1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111450167
2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid
CID 115428681
2-(benzylcarbamoylamino)-N-(2-methylbutan-2-yl)acetamide
CID 46554777
3-[[2-(benzylamino)-2-oxoethyl]amino]-2,2-dimethylpropanamide
CID 106276098
2-[(4-aminophenyl)methylcarbamoylamino]-2-methyl-3-phenylpropanamide
CID 123330298

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea?
The IUPAC name of 1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea (CID 107654653) is 1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea.
What is the SMILES notation for 1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea?
The canonical SMILES for 1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea is [H]/N=C(\N)C(C)(C)CNC(=O)NCc1ccccc1.
What is the InChIKey of 1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea?
The InChIKey is MIXFLRQXLVZRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-13(2,11(14)15)9-17-12(18)16-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H3,14,15)(H2,16,17,18).
What are the key properties of 1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea?
1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea has a molecular weight of 248.33 g/mol, XLogP of 1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea is sourced from PubChem (CID 107654653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).