tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate

C25H33N3O4 — CID 24516703

IUPACtert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H33N3O4/c1-25(2,3)32-24(30)26-17-19-5-9-21(10-6-19)23(29)27(4)18-20-7-11-22(12-8-20)28-13-15-31-16-14-28/h5-12H,13-18H2,1-4H3,(H,26,30)
InChIKeyWDOXYDHSUVZFHB-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.82
Rot. Bonds6

About tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 24516703) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID24516703
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nametert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H33N3O4/c1-25(2,3)32-24(30)26-17-19-5-9-21(10-6-19)23(29)27(4)18-20-7-11-22(12-8-20)28-13-15-31-16-14-28/h5-12H,13-18H2,1-4H3,(H,26,30)
InChIKeyWDOXYDHSUVZFHB-UHFFFAOYSA-N
XLogP3.82
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883570
4-(2-amino-2-oxoethoxy)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 24551846
tert-butyl N-[[4-(2-methylmorpholin-4-yl)phenyl]methyl]carbamate
CID 139523201
3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]urea
CID 38949614
1-[(4-chlorophenyl)methyl]-1-methyl-3-[(4-morpholin-4-ylphenyl)methyl]urea
CID 86831390
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
tert-butyl N-[(6-morpholin-4-yl-3-pyridinyl)methyl]carbamate
CID 63787976
4-(butan-2-ylsulfamoyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 42920355
tert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate
CID 11384222
tert-butyl N-[3-(4-morpholin-4-ylanilino)-3-oxopropyl]carbamate
CID 35014792
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
ethyl 1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-4-carboxylate
CID 121443369

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate (CID 24516703) is tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate is CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is WDOXYDHSUVZFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-25(2,3)32-24(30)26-17-19-5-9-21(10-6-19)23(29)27(4)18-20-7-11-22(12-8-20)28-13-15-31-16-14-28/h5-12H,13-18H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 439.56 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 24516703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).