tert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate

C35H42N4O6 — CID 22291050

IUPACtert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C35H42N4O6/c1-24-8-11-27(36-33(41)26-6-5-7-28(22-26)38-18-20-43-21-19-38)23-31(24)37-32(40)25-9-12-29(13-10-25)44-30-14-16-39(17-15-30)34(42)45-35(2,3)4/h5-13,22-23,30H,14-21H2,1-4H3,(H,36,41)(H,37,40)
InChIKeyBZVJTGZYEAMWRX-UHFFFAOYSA-N
MW614.74 g/mol
LogP6.11
Rot. Bonds7

About tert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate (PubChem CID 22291050) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
PubChem CID22291050
Molecular FormulaC35H42N4O6
Molecular Weight614.74 g/mol
Exact Mass614.31
IUPAC Nametert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C35H42N4O6/c1-24-8-11-27(36-33(41)26-6-5-7-28(22-26)38-18-20-43-21-19-38)23-31(24)37-32(40)25-9-12-29(13-10-25)44-30-14-16-39(17-15-30)34(42)45-35(2,3)4/h5-13,22-23,30H,14-21H2,1-4H3,(H,36,41)(H,37,40)
InChIKeyBZVJTGZYEAMWRX-UHFFFAOYSA-N
XLogP6.11
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[[2-methyl-5-(3-morpholin-4-ylanilino)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 70194879
N-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]-3-piperidin-4-ylbenzamide
CID 142647198
N-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 11327642
3-(methanesulfonamido)-N-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]benzamide
CID 22291112
tert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56513587
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate
CID 89099103
2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid
CID 119240450
N-[4-methyl-3-[(3-piperidin-4-ylbenzoyl)amino]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 174382009
tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate
CID 59822359
4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide
CID 22636122
3-benzamido-4-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 55631501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate (CID 22291050) is tert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate is Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is BZVJTGZYEAMWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-24-8-11-27(36-33(41)26-6-5-7-28(22-26)38-18-20-43-21-19-38)23-31(24)37-32(40)25-9-12-29(13-10-25)44-30-14-16-39(17-15-30)34(42)45-35(2,3)4/h5-13,22-23,30H,14-21H2,1-4H3,(H,36,41)(H,37,40).
What are the key properties of tert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 614.74 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 22291050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).