1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea

C24H31N3O5 — CID 78150552

IUPAC1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea
SMILESCOc1ccc(CN2C(=O)COC(c3ccc(NC(=O)NC(C)(C)C)cc3)C2CO)cc1
InChIInChI=1S/C24H31N3O5/c1-24(2,3)26-23(30)25-18-9-7-17(8-10-18)22-20(14-28)27(21(29)15-32-22)13-16-5-11-19(31-4)12-6-16/h5-12,20,22,28H,13-15H2,1-4H3,(H2,25,26,30)
InChIKeyYRZDHVDKQPITHO-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.08
Rot. Bonds6

About 1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea

1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea (PubChem CID 78150552) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea
PubChem CID78150552
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea
SMILESCOc1ccc(CN2C(=O)COC(c3ccc(NC(=O)NC(C)(C)C)cc3)C2CO)cc1
InChIInChI=1S/C24H31N3O5/c1-24(2,3)26-23(30)25-18-9-7-17(8-10-18)22-20(14-28)27(21(29)15-32-22)13-16-5-11-19(31-4)12-6-16/h5-12,20,22,28H,13-15H2,1-4H3,(H2,25,26,30)
InChIKeyYRZDHVDKQPITHO-UHFFFAOYSA-N
XLogP3.08
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea (CID 78150552) is 1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea is COc1ccc(CN2C(=O)COC(c3ccc(NC(=O)NC(C)(C)C)cc3)C2CO)cc1.
What is the InChIKey of 1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea?
The InChIKey is YRZDHVDKQPITHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-24(2,3)26-23(30)25-18-9-7-17(8-10-18)22-20(14-28)27(21(29)15-32-22)13-16-5-11-19(31-4)12-6-16/h5-12,20,22,28H,13-15H2,1-4H3,(H2,25,26,30).
What are the key properties of 1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea?
1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea has a molecular weight of 441.53 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea is sourced from PubChem (CID 78150552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).