1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea

C16H20N4O3 — CID 144751215

IUPAC1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea
SMILESCc1cc(OCc2ccccc2N(N)C(=O)NN)c(C)cc1O
InChIInChI=1S/C16H20N4O3/c1-10-8-15(11(2)7-14(10)21)23-9-12-5-3-4-6-13(12)20(18)16(22)19-17/h3-8,21H,9,17-18H2,1-2H3,(H,19,22)
InChIKeyLXLGWCUGKWTDQQ-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.85
Rot. Bonds4

About 1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea

1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea (PubChem CID 144751215) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea
PubChem CID144751215
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea
SMILESCc1cc(OCc2ccccc2N(N)C(=O)NN)c(C)cc1O
InChIInChI=1S/C16H20N4O3/c1-10-8-15(11(2)7-14(10)21)23-9-12-5-3-4-6-13(12)20(18)16(22)19-17/h3-8,21H,9,17-18H2,1-2H3,(H,19,22)
InChIKeyLXLGWCUGKWTDQQ-UHFFFAOYSA-N
XLogP1.85
TPSA113.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea
CID 134360542
1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea
CID 139453841
[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate
CID 134360577
methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126588191
1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea
CID 144772910
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxy-3-methylurea
CID 21191814
1,3-diamino-1-(2-iodo-3-methylphenyl)urea
CID 155217850
1,3-diamino-1-[3-ethyl-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]urea
CID 144820635
1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
CID 144659368
N-methyl-2-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]acetamide
CID 129039360
1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea
CID 144785152
2-[(2,4-dimethylphenoxy)methyl]benzohydrazide
CID 63576319

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea (CID 144751215) is 1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea is Cc1cc(OCc2ccccc2N(N)C(=O)NN)c(C)cc1O.
What is the InChIKey of 1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea?
The InChIKey is LXLGWCUGKWTDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10-8-15(11(2)7-14(10)21)23-9-12-5-3-4-6-13(12)20(18)16(22)19-17/h3-8,21H,9,17-18H2,1-2H3,(H,19,22).
What are the key properties of 1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea?
1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea has a molecular weight of 316.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea is sourced from PubChem (CID 144751215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).