1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea

C20H33N3O4 — CID 21122811

IUPAC1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea
SMILESCC(=O)c1cc(NC(=O)NC(C)(C)C)ccc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C20H33N3O4/c1-13(24)16-10-14(22-18(26)23-20(5,6)7)8-9-17(16)27-12-15(25)11-21-19(2,3)4/h8-10,15,21,25H,11-12H2,1-7H3,(H2,22,23,26)
InChIKeyHJFOOUMUEFZBDQ-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.94
Rot. Bonds7

About 1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea

1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea (PubChem CID 21122811) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea
PubChem CID21122811
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea
SMILESCC(=O)c1cc(NC(=O)NC(C)(C)C)ccc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C20H33N3O4/c1-13(24)16-10-14(22-18(26)23-20(5,6)7)8-9-17(16)27-12-15(25)11-21-19(2,3)4/h8-10,15,21,25H,11-12H2,1-7H3,(H2,22,23,26)
InChIKeyHJFOOUMUEFZBDQ-UHFFFAOYSA-N
XLogP2.94
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea?
The IUPAC name of 1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea (CID 21122811) is 1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea.
What is the SMILES notation for 1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea?
The canonical SMILES for 1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea is CC(=O)c1cc(NC(=O)NC(C)(C)C)ccc1OCC(O)CNC(C)(C)C.
What is the InChIKey of 1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea?
The InChIKey is HJFOOUMUEFZBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-13(24)16-10-14(22-18(26)23-20(5,6)7)8-9-17(16)27-12-15(25)11-21-19(2,3)4/h8-10,15,21,25H,11-12H2,1-7H3,(H2,22,23,26).
What are the key properties of 1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea?
1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea has a molecular weight of 379.50 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea is sourced from PubChem (CID 21122811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).