1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride

C12H20ClN3O3 — CID 22099496

IUPAC1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride
SMILESCOc1cc(NC(=O)NN)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C12H19N3O3.ClH/c1-12(2,3)8-5-7(18-4)6-9(10(8)16)14-11(17)15-13;/h5-6,16H,13H2,1-4H3,(H2,14,15,17);1H
InChIKeyZVIMUGAFMVNDOX-UHFFFAOYSA-N
MW289.76 g/mol
LogP2.12
Rot. Bonds2

About 1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride

1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride (PubChem CID 22099496) has the molecular formula C12H20ClN3O3 and a molecular weight of 289.76 g/mol. Its IUPAC name is 1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride
PubChem CID22099496
Molecular FormulaC12H20ClN3O3
Molecular Weight289.76 g/mol
Exact Mass289.12
IUPAC Name1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride
SMILESCOc1cc(NC(=O)NN)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C12H19N3O3.ClH/c1-12(2,3)8-5-7(18-4)6-9(10(8)16)14-11(17)15-13;/h5-6,16H,13H2,1-4H3,(H2,14,15,17);1H
InChIKeyZVIMUGAFMVNDOX-UHFFFAOYSA-N
XLogP2.12
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-methoxyphenol
CID 10269
1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one
CID 117345137
1-amino-3-(4-methoxy-2-methylphenyl)urea
CID 62872642
1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea
CID 171837231
1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 22099403
2-tert-butyl-6-(2-hydroxyphenyl)-4-methoxyphenol
CID 139908520
2-tert-butyl-6-(3-tert-butyl-5-methoxy-2-methylphenyl)-4-methoxyphenol
CID 166011841
2-(2-amino-1-hydroxyethyl)-6-tert-butyl-4-methoxyphenol
CID 117351397
2-tert-butyl-4-methoxy-6-[(methoxyamino)methyl]phenol
CID 117351450
4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117451567
2-tert-butyl-4-methoxy-6-[2-(methylamino)ethyl]phenol
CID 117347697
methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate
CID 169357737

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride?
The IUPAC name of 1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride (CID 22099496) is 1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride.
What is the SMILES notation for 1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride?
The canonical SMILES for 1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride is COc1cc(NC(=O)NN)c(O)c(C(C)(C)C)c1.Cl.
What is the InChIKey of 1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride?
The InChIKey is ZVIMUGAFMVNDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3.ClH/c1-12(2,3)8-5-7(18-4)6-9(10(8)16)14-11(17)15-13;/h5-6,16H,13H2,1-4H3,(H2,14,15,17);1H.
What are the key properties of 1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride?
1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride has a molecular weight of 289.76 g/mol, XLogP of 2.12, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride is sourced from PubChem (CID 22099496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).