1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea

C17H21N3O2 — CID 11011996

IUPAC1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea
SMILESCNC(=O)N(C)Nc1ccc(OCc2ccc(C)cc2)cc1
InChIInChI=1S/C17H21N3O2/c1-13-4-6-14(7-5-13)12-22-16-10-8-15(9-11-16)19-20(3)17(21)18-2/h4-11,19H,12H2,1-3H3,(H,18,21)
InChIKeyBVCBIOPFEKFUBJ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.17
Rot. Bonds5

About 1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea

1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea (PubChem CID 11011996) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea.

Molecular Properties

Compound Name1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea
PubChem CID11011996
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea
SMILESCNC(=O)N(C)Nc1ccc(OCc2ccc(C)cc2)cc1
InChIInChI=1S/C17H21N3O2/c1-13-4-6-14(7-5-13)12-22-16-10-8-15(9-11-16)19-20(3)17(21)18-2/h4-11,19H,12H2,1-3H3,(H,18,21)
InChIKeyBVCBIOPFEKFUBJ-UHFFFAOYSA-N
XLogP3.17
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
N,N-dimethyl-4-[(4-methylphenoxy)methyl]benzamide
CID 86978503
[4-[4-[4-[(4-methylphenoxy)methyl]benzoyl]anilino]phenyl]-phenylmethanone
CID 58819189
4-[(4-methylphenyl)methoxy]-N-propan-2-ylaniline
CID 155469533
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117506
3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol
CID 168595338
3-(4-methylphenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 7963977
2-hydroxy-1-[4-[(4-methylphenyl)methoxy]phenyl]ethanone
CID 170162201
[4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate
CID 176827947
2-(4-methylphenoxy)-N-[4-[(4-methylphenyl)methylamino]phenyl]acetamide
CID 112982175
2-(4-chloroanilino)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126368921
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenoxy)acetamide
CID 6149713

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea?
The IUPAC name of 1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea (CID 11011996) is 1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea.
What is the SMILES notation for 1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea?
The canonical SMILES for 1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea is CNC(=O)N(C)Nc1ccc(OCc2ccc(C)cc2)cc1.
What is the InChIKey of 1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea?
The InChIKey is BVCBIOPFEKFUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-4-6-14(7-5-13)12-22-16-10-8-15(9-11-16)19-20(3)17(21)18-2/h4-11,19H,12H2,1-3H3,(H,18,21).
What are the key properties of 1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea?
1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea has a molecular weight of 299.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea is sourced from PubChem (CID 11011996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).