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

C26H35N3O4 — CID 23734801

IUPACN-(3-amino-2,2-dimethylpropyl)-N-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)CC(=O)Nc1cccc(CN(CC(C)(C)CN)C(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C26H35N3O4/c1-25(2,3)13-23(30)28-20-8-6-7-18(11-20)14-29(16-26(4,5)15-27)24(31)19-9-10-21-22(12-19)33-17-32-21/h6-12H,13-17,27H2,1-5H3,(H,28,30)
InChIKeyJCSDEBYLCSSUKM-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.42
Rot. Bonds8

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

N-(3-amino-2,2-dimethylpropyl)-N-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 23734801) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID23734801
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)CC(=O)Nc1cccc(CN(CC(C)(C)CN)C(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C26H35N3O4/c1-25(2,3)13-23(30)28-20-8-6-7-18(11-20)14-29(16-26(4,5)15-27)24(31)19-9-10-21-22(12-19)33-17-32-21/h6-12H,13-17,27H2,1-5H3,(H,28,30)
InChIKeyJCSDEBYLCSSUKM-UHFFFAOYSA-N
XLogP4.42
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23793568
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627
N-(3-amino-2,2-dimethylpropyl)-4-cyano-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]benzamide
CID 23986790
N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide
CID 23969364
N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23736138
N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23796119
[2-(3-methylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883533
tert-butyl N-[[3-(1,3-benzodioxole-5-carbonylamino)phenyl]methyl]-N-methylcarbamate
CID 55647227
3-[[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]acetyl]amino]-N,N-diethylbenzamide
CID 46458841
N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23799827

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 23734801) is N-(3-amino-2,2-dimethylpropyl)-N-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide is CC(C)(C)CC(=O)Nc1cccc(CN(CC(C)(C)CN)C(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JCSDEBYLCSSUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-25(2,3)13-23(30)28-20-8-6-7-18(11-20)14-29(16-26(4,5)15-27)24(31)19-9-10-21-22(12-19)33-17-32-21/h6-12H,13-17,27H2,1-5H3,(H,28,30).
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-(3-amino-2,2-dimethylpropyl)-N-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 23734801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).