tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate

C29H33N3O4 — CID 59822359

IUPACtert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)ccc1-c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C29H33N3O4/c1-20-18-24(31-28(34)36-29(2,3)4)10-13-26(20)21-6-5-7-22(19-21)27(33)30-23-8-11-25(12-9-23)32-14-16-35-17-15-32/h5-13,18-19H,14-17H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyXABLDFRKICGNPK-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.10
Rot. Bonds5

About tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate

tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate (PubChem CID 59822359) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate
PubChem CID59822359
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Nametert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)ccc1-c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C29H33N3O4/c1-20-18-24(31-28(34)36-29(2,3)4)10-13-26(20)21-6-5-7-22(19-21)27(33)30-23-8-11-25(12-9-23)32-14-16-35-17-15-32/h5-13,18-19H,14-17H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyXABLDFRKICGNPK-UHFFFAOYSA-N
XLogP6.10
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(3-bromophenyl)carbamoyl]phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 67374630
4-[3-(1H-indazol-6-ylcarbamoyl)phenyl]-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 67371157
tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate
CID 56500216
N-(4-morpholin-4-ylphenyl)-3-thiophen-2-ylbenzamide
CID 117093174
3-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 795014
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[4-[(3-hydroxybenzoyl)amino]phenyl]carbamate
CID 131844196
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide
CID 25165292
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756
methyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate
CID 59733639

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate (CID 59822359) is tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)ccc1-c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate?
The InChIKey is XABLDFRKICGNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-20-18-24(31-28(34)36-29(2,3)4)10-13-26(20)21-6-5-7-22(19-21)27(33)30-23-8-11-25(12-9-23)32-14-16-35-17-15-32/h5-13,18-19H,14-17H2,1-4H3,(H,30,33)(H,31,34).
What are the key properties of tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate?
tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate has a molecular weight of 487.60 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 59822359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).