3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate

C23H27N3O5 — CID 127031937

IUPAC3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate
SMILESCc1ccc2c(c1)oc(=O)n2Cc1cccc(NC(=O)OCCCN2CCOCC2)c1
InChIInChI=1S/C23H27N3O5/c1-17-6-7-20-21(14-17)31-23(28)26(20)16-18-4-2-5-19(15-18)24-22(27)30-11-3-8-25-9-12-29-13-10-25/h2,4-7,14-15H,3,8-13,16H2,1H3,(H,24,27)
InChIKeyLVQSINHNFWLTJU-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.22
Rot. Bonds7

About 3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate

3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate (PubChem CID 127031937) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate
PubChem CID127031937
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate
SMILESCc1ccc2c(c1)oc(=O)n2Cc1cccc(NC(=O)OCCCN2CCOCC2)c1
InChIInChI=1S/C23H27N3O5/c1-17-6-7-20-21(14-17)31-23(28)26(20)16-18-4-2-5-19(15-18)24-22(27)30-11-3-8-25-9-12-29-13-10-25/h2,4-7,14-15H,3,8-13,16H2,1H3,(H,24,27)
InChIKeyLVQSINHNFWLTJU-UHFFFAOYSA-N
XLogP3.22
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate?
The IUPAC name of 3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate (CID 127031937) is 3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate.
What is the SMILES notation for 3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate?
The canonical SMILES for 3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate is Cc1ccc2c(c1)oc(=O)n2Cc1cccc(NC(=O)OCCCN2CCOCC2)c1.
What is the InChIKey of 3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate?
The InChIKey is LVQSINHNFWLTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-17-6-7-20-21(14-17)31-23(28)26(20)16-18-4-2-5-19(15-18)24-22(27)30-11-3-8-25-9-12-29-13-10-25/h2,4-7,14-15H,3,8-13,16H2,1H3,(H,24,27).
What are the key properties of 3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate?
3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate has a molecular weight of 425.49 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 127031937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).