tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate

C22H29N3O4 — CID 68692643

IUPACtert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNCc1cccnc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H29N3O4/c1-22(2,3)29-21(26)25(11-5-10-24-14-18-6-4-9-23-13-18)15-17-7-8-19-20(12-17)28-16-27-19/h4,6-9,12-13,24H,5,10-11,14-16H2,1-3H3
InChIKeyHWCQAXIBAQBOAZ-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.73
Rot. Bonds8

About tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate

tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate (PubChem CID 68692643) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
PubChem CID68692643
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nametert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNCc1cccnc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H29N3O4/c1-22(2,3)29-21(26)25(11-5-10-24-14-18-6-4-9-23-13-18)15-17-7-8-19-20(12-17)28-16-27-19/h4,6-9,12-13,24H,5,10-11,14-16H2,1-3H3
InChIKeyHWCQAXIBAQBOAZ-UHFFFAOYSA-N
XLogP3.73
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate
CID 68693661
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate
CID 46899438
tert-butyl N-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 103647372
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate
CID 69230263
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
tert-butyl N-[3-[(2-methylcyclopropanecarbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 47061357
N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide
CID 44536274
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide
CID 110927276
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110975621
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111151844

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate (CID 68692643) is tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate is CC(C)(C)OC(=O)N(CCCNCc1cccnc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate?
The InChIKey is HWCQAXIBAQBOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-22(2,3)29-21(26)25(11-5-10-24-14-18-6-4-9-23-13-18)15-17-7-8-19-20(12-17)28-16-27-19/h4,6-9,12-13,24H,5,10-11,14-16H2,1-3H3.
What are the key properties of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate?
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate has a molecular weight of 399.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate is sourced from PubChem (CID 68692643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).