1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea

C19H33N3O2 — CID 67651010

IUPAC1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea
SMILESCC(C)CN(C(=O)N(N)CCCC(O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C19H33N3O2/c1-15(2)14-21(19(3,4)5)18(24)22(20)13-9-12-17(23)16-10-7-6-8-11-16/h6-8,10-11,15,17,23H,9,12-14,20H2,1-5H3
InChIKeyONYSDEJOMYBWNI-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.55
Rot. Bonds7

About 1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea

1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea (PubChem CID 67651010) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea
PubChem CID67651010
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea
SMILESCC(C)CN(C(=O)N(N)CCCC(O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C19H33N3O2/c1-15(2)14-21(19(3,4)5)18(24)22(20)13-9-12-17(23)16-10-7-6-8-11-16/h6-8,10-11,15,17,23H,9,12-14,20H2,1-5H3
InChIKeyONYSDEJOMYBWNI-UHFFFAOYSA-N
XLogP3.55
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
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

5-methyl-1-phenylhexan-1-ol
CID 10997859
2-[amino(2-methylpropyl)amino]-1-phenylethanol
CID 21361101
3-[methyl(2-methylpropyl)amino]-1-phenylpropan-1-ol
CID 62613916
3-[2-methylpropyl(propan-2-yl)amino]-1-phenylpropan-1-ol
CID 62613763
(2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid
CID 154521172
3-[tert-butyl(ethyl)amino]-1-phenylpropan-1-ol
CID 82074488
[2-(4-bromophenyl)-3,3-dimethylbutan-2-yl]-(4-hydroxy-4-phenylbutyl)carbamic acid
CID 67043512
N-(3-hydroxy-3-phenylpropyl)-N-methylacetamide
CID 59648964
3-[2-methylpropyl(1-phenylethyl)amino]propanoic acid
CID 82328958
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
N',N'-bis(2-methylpropyl)-1-phenylbutane-1,4-diamine
CID 63321844
2-[bis(2-hydroxy-2-phenylethyl)amino]-2-methylpropanoic acid
CID 22902564

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea?
The IUPAC name of 1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea (CID 67651010) is 1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea?
The canonical SMILES for 1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea is CC(C)CN(C(=O)N(N)CCCC(O)c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea?
The InChIKey is ONYSDEJOMYBWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-15(2)14-21(19(3,4)5)18(24)22(20)13-9-12-17(23)16-10-7-6-8-11-16/h6-8,10-11,15,17,23H,9,12-14,20H2,1-5H3.
What are the key properties of 1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea?
1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea has a molecular weight of 335.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-tert-butyl-1-(4-hydroxy-4-phenylbutyl)-3-(2-methylpropyl)urea is sourced from PubChem (CID 67651010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).