1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea

C21H28N2O5 — CID 139747318

IUPAC1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea
SMILESCOCOc1c(C(C)(C)C)cc(OC)c(CO)c1NC(=O)Nc1ccccc1
InChIInChI=1S/C21H28N2O5/c1-21(2,3)16-11-17(27-5)15(12-24)18(19(16)28-13-26-4)23-20(25)22-14-9-7-6-8-10-14/h6-11,24H,12-13H2,1-5H3,(H2,22,23,25)
InChIKeyVVXAHWXRBSPTCG-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.11
Rot. Bonds7

About 1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea

1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea (PubChem CID 139747318) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea
PubChem CID139747318
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea
SMILESCOCOc1c(C(C)(C)C)cc(OC)c(CO)c1NC(=O)Nc1ccccc1
InChIInChI=1S/C21H28N2O5/c1-21(2,3)16-11-17(27-5)15(12-24)18(19(16)28-13-26-4)23-20(25)22-14-9-7-6-8-10-14/h6-11,24H,12-13H2,1-5H3,(H2,22,23,25)
InChIKeyVVXAHWXRBSPTCG-UHFFFAOYSA-N
XLogP4.11
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
CID 86191390
1-[2-(aminomethyl)-6-methoxyphenyl]-3-phenylurea
CID 107467314
1-(4-methoxyquinolin-2-yl)-3-phenylurea
CID 134098367
1-(1-methoxy-2-methylpropan-2-yl)-3-phenylurea
CID 71878380
1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea
CID 101437544
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
1-(5-hydroxy-2,4-dimethoxyphenyl)-3-phenylurea
CID 22099500
2-amino-N-[4,5-dimethoxy-2-(phenylcarbamoylamino)phenyl]acetamide
CID 39184918
1-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)urea
CID 108866246
2-(2-tert-butylphenoxy)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 24536655
1-(4-anilino-2-methoxyphenyl)-3-phenylurea
CID 110179401
1-(2,4-dimethoxy-3-methylphenyl)-3-phenylurea
CID 110774594

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea?
The IUPAC name of 1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea (CID 139747318) is 1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea?
The canonical SMILES for 1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea is COCOc1c(C(C)(C)C)cc(OC)c(CO)c1NC(=O)Nc1ccccc1.
What is the InChIKey of 1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea?
The InChIKey is VVXAHWXRBSPTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-21(2,3)16-11-17(27-5)15(12-24)18(19(16)28-13-26-4)23-20(25)22-14-9-7-6-8-10-14/h6-11,24H,12-13H2,1-5H3,(H2,22,23,25).
What are the key properties of 1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea?
1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea has a molecular weight of 388.46 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea is sourced from PubChem (CID 139747318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).