4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide

C36H41N5O3 — CID 161399258

IUPAC4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ncnc(Cc2ccc(C(=O)CCCN3CCOCC3)cc2)n1
InChIInChI=1S/C36H41N5O3/c1-25-30(7-5-8-31(25)39-35(43)28-14-16-29(17-15-28)36(2,3)4)34-38-24-37-33(40-34)23-26-10-12-27(13-11-26)32(42)9-6-18-41-19-21-44-22-20-41/h5,7-8,10-17,24H,6,9,18-23H2,1-4H3,(H,39,43)
InChIKeyVUACUZNNMYFDTR-UHFFFAOYSA-N
MW591.76 g/mol
LogP6.28
Rot. Bonds10

About 4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide (PubChem CID 161399258) has the molecular formula C36H41N5O3 and a molecular weight of 591.76 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide
PubChem CID161399258
Molecular FormulaC36H41N5O3
Molecular Weight591.76 g/mol
Exact Mass591.32
IUPAC Name4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ncnc(Cc2ccc(C(=O)CCCN3CCOCC3)cc2)n1
InChIInChI=1S/C36H41N5O3/c1-25-30(7-5-8-31(25)39-35(43)28-14-16-29(17-15-28)36(2,3)4)34-38-24-37-33(40-34)23-26-10-12-27(13-11-26)32(42)9-6-18-41-19-21-44-22-20-41/h5,7-8,10-17,24H,6,9,18-23H2,1-4H3,(H,39,43)
InChIKeyVUACUZNNMYFDTR-UHFFFAOYSA-N
XLogP6.28
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
CID 159571710
N-[3-[4-amino-6-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
CID 162066683
4-chloro-N-[2-(4-morpholin-4-ylbutanoyl)phenyl]benzamide
CID 146717960
4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 66894885
4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(2-morpholin-4-ylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide
CID 25265731
[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid
CID 67159743
4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
CID 11714059
4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50820069
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895059
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide
CID 58397038
4-tert-butyl-N-[3-[6-[[4-[2-(2-hydroxyethylamino)ethyl]phenyl]methyl]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 123609448
N-[2-(4-morpholin-4-ylbutanoyl)phenyl]pyridine-3-carboxamide
CID 157132607

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide (CID 161399258) is 4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ncnc(Cc2ccc(C(=O)CCCN3CCOCC3)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide?
The InChIKey is VUACUZNNMYFDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O3/c1-25-30(7-5-8-31(25)39-35(43)28-14-16-29(17-15-28)36(2,3)4)34-38-24-37-33(40-34)23-26-10-12-27(13-11-26)32(42)9-6-18-41-19-21-44-22-20-41/h5,7-8,10-17,24H,6,9,18-23H2,1-4H3,(H,39,43).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide has a molecular weight of 591.76 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[4-[[4-(4-morpholin-4-ylbutanoyl)phenyl]methyl]-1,3,5-triazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 161399258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).