1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide

C33H42N4O3 — CID 159489703

IUPAC1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide
SMILESCC(C)(C)Nc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(NC(C)(C)C)cc3)cc(C(=O)C(C)(C)C)c2)cc1
InChIInChI=1S/C33H42N4O3/c1-31(2,3)28(38)21-18-22(29(39)34-24-10-14-26(15-11-24)36-32(4,5)6)20-23(19-21)30(40)35-25-12-16-27(17-13-25)37-33(7,8)9/h10-20,36-37H,1-9H3,(H,34,39)(H,35,40)
InChIKeyVWJIXPXYVSXEFD-UHFFFAOYSA-N
MW542.72 g/mol
LogP7.84
Rot. Bonds7

About 1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide

1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide (PubChem CID 159489703) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is 1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide
PubChem CID159489703
Molecular FormulaC33H42N4O3
Molecular Weight542.72 g/mol
Exact Mass542.33
IUPAC Name1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide
SMILESCC(C)(C)Nc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(NC(C)(C)C)cc3)cc(C(=O)C(C)(C)C)c2)cc1
InChIInChI=1S/C33H42N4O3/c1-31(2,3)28(38)21-18-22(29(39)34-24-10-14-26(15-11-24)36-32(4,5)6)20-23(19-21)30(40)35-25-12-16-27(17-13-25)37-33(7,8)9/h10-20,36-37H,1-9H3,(H,34,39)(H,35,40)
InChIKeyVWJIXPXYVSXEFD-UHFFFAOYSA-N
XLogP7.84
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 57.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(tert-butylamino)phenyl]-3,4-difluorobenzamide
CID 112984906
N-[4-(tert-butylamino)phenyl]-3,4-dichlorobenzamide
CID 112984878
4-(2,2-dimethylpropanoyl)-N-phenylbenzamide
CID 18949256
N-(4-bromophenyl)-5-(tert-butylamino)pyridine-3-carboxamide
CID 109239425
N-(4-acetylphenyl)-5-(tert-butylamino)pyridine-3-carboxamide
CID 109239442
1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide
CID 102258249
1-N,3-N,5-N-tris(4-propan-2-ylphenyl)benzene-1,3,5-tricarboxamide
CID 67992142
5-(tert-butylamino)-N-phenylpyridine-3-carboxamide
CID 109239388
N-(4-tert-butylphenyl)-3,5-dihydroxybenzamide
CID 103891366
4-acetamido-N-[4-(tert-butylamino)-3-methylphenyl]benzamide
CID 146621506
3-N-tert-butyl-1-N-(4-ethylphenyl)benzene-1,3-dicarboxamide
CID 109056003
3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid
CID 18949195

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide (CID 159489703) is 1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide is CC(C)(C)Nc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(NC(C)(C)C)cc3)cc(C(=O)C(C)(C)C)c2)cc1.
What is the InChIKey of 1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide?
The InChIKey is VWJIXPXYVSXEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3/c1-31(2,3)28(38)21-18-22(29(39)34-24-10-14-26(15-11-24)36-32(4,5)6)20-23(19-21)30(40)35-25-12-16-27(17-13-25)37-33(7,8)9/h10-20,36-37H,1-9H3,(H,34,39)(H,35,40).
What are the key properties of 1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide?
1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide has a molecular weight of 542.72 g/mol, XLogP of 7.84, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 159489703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).