tert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate

C24H24N4O5 — CID 156745373

IUPACtert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Nc2cccc3c2OCO3)nc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C24H24N4O5/c1-24(2,3)33-23(30)26-16-12-18(22(29)25-15-8-5-4-6-9-15)28-20(13-16)27-17-10-7-11-19-21(17)32-14-31-19/h4-13H,14H2,1-3H3,(H,25,29)(H2,26,27,28,30)
InChIKeyMWICBCPLIZJPHX-UHFFFAOYSA-N
MW448.48 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate

tert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate (PubChem CID 156745373) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is tert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate
PubChem CID156745373
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Nametert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Nc2cccc3c2OCO3)nc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C24H24N4O5/c1-24(2,3)33-23(30)26-16-12-18(22(29)25-15-8-5-4-6-9-15)28-20(13-16)27-17-10-7-11-19-21(17)32-14-31-19/h4-13H,14H2,1-3H3,(H,25,29)(H2,26,27,28,30)
InChIKeyMWICBCPLIZJPHX-UHFFFAOYSA-N
XLogP5.15
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-(3-fluoroanilino)-6-[(3-methylphenyl)carbamoyl]-4-pyridinyl]carbamate
CID 156745399
tert-butyl N-[2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-6-(2-methoxyanilino)-4-pyridinyl]carbamate
CID 156745389
tert-butyl N-[2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-6-(3-hydroxyanilino)-4-pyridinyl]carbamate
CID 156745363
tert-butyl N-[2-(2-fluoroanilino)-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-pyridinyl]carbamate
CID 171832228
tert-butyl N-[2-(3,5-difluoroanilino)-6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-pyridinyl]carbamate
CID 156745425
6-(3,5-difluoroanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid
CID 171832196
tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-[6-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-(2-fluoroanilino)-2-pyridinyl]carbamate
CID 156745422
tert-butyl N-[4-(1,3-oxazole-4-carbonylamino)phenyl]carbamate
CID 137320728
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
CID 129052010

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate (CID 156745373) is tert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Nc2cccc3c2OCO3)nc(C(=O)Nc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate?
The InChIKey is MWICBCPLIZJPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-24(2,3)33-23(30)26-16-12-18(22(29)25-15-8-5-4-6-9-15)28-20(13-16)27-17-10-7-11-19-21(17)32-14-31-19/h4-13H,14H2,1-3H3,(H,25,29)(H2,26,27,28,30).
What are the key properties of tert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate?
tert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate has a molecular weight of 448.48 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1,3-benzodioxol-4-ylamino)-6-(phenylcarbamoyl)-4-pyridinyl]carbamate is sourced from PubChem (CID 156745373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).