1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea

C16H17N3O — CID 90284868

IUPAC1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1N(N=Cc1ccccc1)C(N)=O
InChIInChI=1S/C16H17N3O/c1-12-7-6-8-13(2)15(12)19(16(17)20)18-11-14-9-4-3-5-10-14/h3-11H,1-2H3,(H2,17,20)
InChIKeyPCCHIWNYLXKZSA-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.22
Rot. Bonds3

About 1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea

1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea (PubChem CID 90284868) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea
PubChem CID90284868
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1N(N=Cc1ccccc1)C(N)=O
InChIInChI=1S/C16H17N3O/c1-12-7-6-8-13(2)15(12)19(16(17)20)18-11-14-9-4-3-5-10-14/h3-11H,1-2H3,(H2,17,20)
InChIKeyPCCHIWNYLXKZSA-UHFFFAOYSA-N
XLogP3.22
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-(benzylideneamino)urea
CID 71443494
N-(benzylideneamino)-N,2-dimethylaniline
CID 161148878
methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate
CID 87254958
ethyl N-(benzylideneamino)-N-(2-hydroxyethyl)carbamate
CID 57098744
1-(benzylideneamino)-3-(2,6-dimethylphenyl)propan-2-one
CID 157328238
1-(benzylideneamino)-1-propan-2-ylthiourea
CID 175923797
(E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid
CID 87528276
1-[(E)-(4-hydroxyphenyl)methylideneamino]-1-methylurea
CID 137257545
N-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride
CID 10422887
methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate
CID 67063420
1,1-bis(2-methylphenyl)urea
CID 3049256
benzylidenehydrazine;oxalic acid
CID 162079614

Frequently Asked Questions

What is the IUPAC name of 1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea (CID 90284868) is 1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1N(N=Cc1ccccc1)C(N)=O.
What is the InChIKey of 1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea?
The InChIKey is PCCHIWNYLXKZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-12-7-6-8-13(2)15(12)19(16(17)20)18-11-14-9-4-3-5-10-14/h3-11H,1-2H3,(H2,17,20).
What are the key properties of 1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea?
1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea has a molecular weight of 267.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 90284868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).