1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea

C22H21N3O — CID 11631534

IUPAC1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21N3O/c1-16-10-9-11-17(2)20(16)23-22(26)25-24-21(18-12-5-3-6-13-18)19-14-7-4-8-15-19/h3-15H,1-2H3,(H2,23,25,26)
InChIKeyNVASQBGNUILNTQ-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.88
Rot. Bonds4

About 1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea

1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea (PubChem CID 11631534) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea
PubChem CID11631534
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21N3O/c1-16-10-9-11-17(2)20(16)23-22(26)25-24-21(18-12-5-3-6-13-18)19-14-7-4-8-15-19/h3-15H,1-2H3,(H2,23,25,26)
InChIKeyNVASQBGNUILNTQ-UHFFFAOYSA-N
XLogP4.88
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea (CID 11631534) is 1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea?
The InChIKey is NVASQBGNUILNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-16-10-9-11-17(2)20(16)23-22(26)25-24-21(18-12-5-3-6-13-18)19-14-7-4-8-15-19/h3-15H,1-2H3,(H2,23,25,26).
What are the key properties of 1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea?
1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea has a molecular weight of 343.43 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzhydrylideneamino)-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 11631534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).