1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea

C17H22N4O — CID 144838335

IUPAC1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea
SMILESCc1ccccc1CN(C)c1c(C)cccc1NC(=O)NN
InChIInChI=1S/C17H22N4O/c1-12-7-4-5-9-14(12)11-21(3)16-13(2)8-6-10-15(16)19-17(22)20-18/h4-10H,11,18H2,1-3H3,(H2,19,20,22)
InChIKeyKSIMRGGPHVSCHJ-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.94
Rot. Bonds4

About 1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea

1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea (PubChem CID 144838335) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea
PubChem CID144838335
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea
SMILESCc1ccccc1CN(C)c1c(C)cccc1NC(=O)NN
InChIInChI=1S/C17H22N4O/c1-12-7-4-5-9-14(12)11-21(3)16-13(2)8-6-10-15(16)19-17(22)20-18/h4-10H,11,18H2,1-3H3,(H2,19,20,22)
InChIKeyKSIMRGGPHVSCHJ-UHFFFAOYSA-N
XLogP2.94
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,2-N,3-trimethyl-2-N-[(2-methylphenyl)methyl]benzene-1,2-diamine
CID 144839096
2-[methyl-[(2-methylphenyl)methyl]amino]propanehydrazide
CID 63585176
3-[methyl-[(2-methylphenyl)methyl]amino]butanehydrazide
CID 55214054
N-(2,6-diethylphenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 8964124
2-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 16769161
4-[methyl-[(2-methylphenyl)methyl]amino]pentanehydrazide
CID 63585520
2-(2-methylphenyl)-N-[2-[[2-(2-methylphenyl)acetyl]amino]phenyl]acetamide
CID 26164464
1,3-dimethyl-1-[(2-methylphenyl)methyl]urea
CID 23563161
1-amino-3-[(2-methylphenyl)methoxyamino]urea
CID 146404170
3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231590
ethane;2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 142212202
2-(bromomethyl)-6-chloro-N-methyl-N-[(2-methylphenyl)methyl]aniline
CID 114067697

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea?
The IUPAC name of 1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea (CID 144838335) is 1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea.
What is the SMILES notation for 1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea?
The canonical SMILES for 1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea is Cc1ccccc1CN(C)c1c(C)cccc1NC(=O)NN.
What is the InChIKey of 1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea?
The InChIKey is KSIMRGGPHVSCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-12-7-4-5-9-14(12)11-21(3)16-13(2)8-6-10-15(16)19-17(22)20-18/h4-10H,11,18H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea?
1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea has a molecular weight of 298.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]phenyl]urea is sourced from PubChem (CID 144838335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).