N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

C28H28N4O4 — CID 23793568

IUPACN-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(CN)CN(Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H28N4O4/c1-28(2,16-30)17-32(27(34)22-9-12-24-25(13-22)36-18-35-24)15-20-5-10-23(11-6-20)31-26(33)21-7-3-19(14-29)4-8-21/h3-13H,15-18,30H2,1-2H3,(H,31,33)
InChIKeyDKMGAVWGLMWLPT-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.17
Rot. Bonds8

About N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 23793568) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID23793568
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(CN)CN(Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H28N4O4/c1-28(2,16-30)17-32(27(34)22-9-12-24-25(13-22)36-18-35-24)15-20-5-10-23(11-6-20)31-26(33)21-7-3-19(14-29)4-8-21/h3-13H,15-18,30H2,1-2H3,(H,31,33)
InChIKeyDKMGAVWGLMWLPT-UHFFFAOYSA-N
XLogP4.17
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide
CID 23824787
methyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate
CID 23966237
N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 23880697
[2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 23742160
N-(3-amino-2,2-dimethylpropyl)-N-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23734801
N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide
CID 23938506
N-(3-amino-2,2-dimethylpropyl)-4-cyano-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]benzamide
CID 23986790
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
CID 23848981
4-benzamido-N-[(4-cyanophenyl)methyl]-N-propylbenzamide
CID 55593914
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyridine-4-carboxamide
CID 109171488
N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982312
6-(1,3-benzodioxol-5-ylamino)-N-(4-cyanophenyl)pyridine-3-carboxamide
CID 109164804

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 23793568) is N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is CC(C)(CN)CN(Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DKMGAVWGLMWLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-28(2,16-30)17-32(27(34)22-9-12-24-25(13-22)36-18-35-24)15-20-5-10-23(11-6-20)31-26(33)21-7-3-19(14-29)4-8-21/h3-13H,15-18,30H2,1-2H3,(H,31,33).
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 23793568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).