5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide

C30H29N3O4 — CID 59571975

IUPAC5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(O)C#Cc1ccc(NC(=O)c2cc(N)cc(C(=O)Nc3ccc(C#CC(C)(C)O)cc3)c2)cc1
InChIInChI=1S/C30H29N3O4/c1-29(2,36)15-13-20-5-9-25(10-6-20)32-27(34)22-17-23(19-24(31)18-22)28(35)33-26-11-7-21(8-12-26)14-16-30(3,4)37/h5-12,17-19,36-37H,31H2,1-4H3,(H,32,34)(H,33,35)
InChIKeyDJTWBQJJNCMOEQ-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.02
Rot. Bonds4

About 5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide

5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide (PubChem CID 59571975) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide
PubChem CID59571975
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(O)C#Cc1ccc(NC(=O)c2cc(N)cc(C(=O)Nc3ccc(C#CC(C)(C)O)cc3)c2)cc1
InChIInChI=1S/C30H29N3O4/c1-29(2,36)15-13-20-5-9-25(10-6-20)32-27(34)22-17-23(19-24(31)18-22)28(35)33-26-11-7-21(8-12-26)14-16-30(3,4)37/h5-12,17-19,36-37H,31H2,1-4H3,(H,32,34)(H,33,35)
InChIKeyDJTWBQJJNCMOEQ-UHFFFAOYSA-N
XLogP4.02
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-diamino-N-(4-ethynylphenyl)benzamide
CID 59572021
N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 755409
N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 604624
3-amino-N-(4-cyanophenyl)-5-methoxybenzamide
CID 78985323
1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one
CID 11107572
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide
CID 86047636
4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
1-N,3-N-bis[4-(4-aminophenyl)phenyl]-5-hydroxybenzene-1,3-dicarboxamide
CID 139769454
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
CID 59266671
3,5-diamino-N-[4-(N-phenylanilino)phenyl]benzamide
CID 102457154
tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate
CID 59572067
2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate
CID 11718721

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide (CID 59571975) is 5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide is CC(C)(O)C#Cc1ccc(NC(=O)c2cc(N)cc(C(=O)Nc3ccc(C#CC(C)(C)O)cc3)c2)cc1.
What is the InChIKey of 5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide?
The InChIKey is DJTWBQJJNCMOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-29(2,36)15-13-20-5-9-25(10-6-20)32-27(34)22-17-23(19-24(31)18-22)28(35)33-26-11-7-21(8-12-26)14-16-30(3,4)37/h5-12,17-19,36-37H,31H2,1-4H3,(H,32,34)(H,33,35).
What are the key properties of 5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide?
5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide has a molecular weight of 495.58 g/mol, XLogP of 4.02, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59571975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).