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

C22H27N3O5 — CID 23966237

IUPACmethyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CN(CC(C)(C)CN)C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H27N3O5/c1-22(2,12-23)13-25(11-15-4-7-17(8-5-15)24-21(27)28-3)20(26)16-6-9-18-19(10-16)30-14-29-18/h4-10H,11-14,23H2,1-3H3,(H,24,27)
InChIKeySONCYNIFHWQZFU-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.22
Rot. Bonds7

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

methyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate (PubChem CID 23966237) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate
PubChem CID23966237
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Namemethyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CN(CC(C)(C)CN)C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H27N3O5/c1-22(2,12-23)13-25(11-15-4-7-17(8-5-15)24-21(27)28-3)20(26)16-6-9-18-19(10-16)30-14-29-18/h4-10H,11-14,23H2,1-3H3,(H,24,27)
InChIKeySONCYNIFHWQZFU-UHFFFAOYSA-N
XLogP3.22
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23793568
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-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23734801
N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3451600
N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide
CID 23824787
N-(3-amino-2,2-dimethylpropyl)-2-(1,3-benzodioxol-5-yl)-N-methylacetamide
CID 119654330
methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
CID 7883473
N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982312
N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-4-tert-butylbenzamide
CID 23829184
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
[2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 23742160
N-[4-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 23937548

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate (CID 23966237) is methyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CN(CC(C)(C)CN)C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate?
The InChIKey is SONCYNIFHWQZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-22(2,12-23)13-25(11-15-4-7-17(8-5-15)24-21(27)28-3)20(26)16-6-9-18-19(10-16)30-14-29-18/h4-10H,11-14,23H2,1-3H3,(H,24,27).
What are the key properties of methyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate?
methyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate has a molecular weight of 413.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(1,3-benzodioxole-5-carbonyl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 23966237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).