tert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate

C29H34N8O3 — CID 178084223

IUPACtert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate
SMILESCN(C)Cc1ccc(Nc2nc(N)n(C(=O)Nc3ccc(-c4cccc(NC(=O)OC(C)(C)C)c4)cc3)n2)cc1
InChIInChI=1S/C29H34N8O3/c1-29(2,3)40-28(39)33-24-8-6-7-21(17-24)20-11-15-23(16-12-20)32-27(38)37-25(30)34-26(35-37)31-22-13-9-19(10-14-22)18-36(4)5/h6-17H,18H2,1-5H3,(H,32,38)(H,33,39)(H3,30,31,34,35)
InChIKeyIWWGLWHPKLGYKX-UHFFFAOYSA-N
MW542.64 g/mol
LogP5.76
Rot. Bonds7

About tert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate

tert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate (PubChem CID 178084223) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate
PubChem CID178084223
Molecular FormulaC29H34N8O3
Molecular Weight542.64 g/mol
Exact Mass542.28
IUPAC Nametert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate
SMILESCN(C)Cc1ccc(Nc2nc(N)n(C(=O)Nc3ccc(-c4cccc(NC(=O)OC(C)(C)C)c4)cc3)n2)cc1
InChIInChI=1S/C29H34N8O3/c1-29(2,3)40-28(39)33-24-8-6-7-21(17-24)20-11-15-23(16-12-20)32-27(38)37-25(30)34-26(35-37)31-22-13-9-19(10-14-22)18-36(4)5/h6-17H,18H2,1-5H3,(H,32,38)(H,33,39)(H3,30,31,34,35)
InChIKeyIWWGLWHPKLGYKX-UHFFFAOYSA-N
XLogP5.76
TPSA139.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate with MolForge

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Related Compounds

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6-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
CID 53229690
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
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tert-butyl N-[3-(5-amino-1-methylpyrazol-4-yl)phenyl]carbamate
CID 117465942
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182
3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
CID 170914560
tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
CID 44817757
tert-butyl N-[3-(3-fluoro-4-hydroxyphenyl)phenyl]carbamate
CID 53219774
tert-butyl N-[4-[(4-amino-3-pyridinyl)amino]phenyl]carbamate
CID 178174217
tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate
CID 166844908

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate (CID 178084223) is tert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate is CN(C)Cc1ccc(Nc2nc(N)n(C(=O)Nc3ccc(-c4cccc(NC(=O)OC(C)(C)C)c4)cc3)n2)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate?
The InChIKey is IWWGLWHPKLGYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-29(2,3)40-28(39)33-24-8-6-7-21(17-24)20-11-15-23(16-12-20)32-27(38)37-25(30)34-26(35-37)31-22-13-9-19(10-14-22)18-36(4)5/h6-17H,18H2,1-5H3,(H,32,38)(H,33,39)(H3,30,31,34,35).
What are the key properties of tert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate?
tert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate has a molecular weight of 542.64 g/mol, XLogP of 5.76, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[5-amino-3-[4-[(dimethylamino)methyl]anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]phenyl]carbamate is sourced from PubChem (CID 178084223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).