tert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate

C20H29N3O4 — CID 21104706

IUPACtert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1CCC=C(CNCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H29N3O4/c1-20(2,3)27-19(24)22-23-8-4-5-16(14-23)13-21-12-15-6-7-17-18(11-15)26-10-9-25-17/h5-7,11,21H,4,8-10,12-14H2,1-3H3,(H,22,24)
InChIKeyFDNNRBJLCOGIIS-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.62
Rot. Bonds5

About tert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate

tert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate (PubChem CID 21104706) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate
PubChem CID21104706
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1CCC=C(CNCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H29N3O4/c1-20(2,3)27-19(24)22-23-8-4-5-16(14-23)13-21-12-15-6-7-17-18(11-15)26-10-9-25-17/h5-7,11,21H,4,8-10,12-14H2,1-3H3,(H,22,24)
InChIKeyFDNNRBJLCOGIIS-UHFFFAOYSA-N
XLogP2.62
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate
CID 91093950
tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate
CID 58603126
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid
CID 21104601
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone
CID 158666069
methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 12048084
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide
CID 60869546
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719777
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid
CID 115127938
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81414096
N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 106816117

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate (CID 21104706) is tert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate is CC(C)(C)OC(=O)NN1CCC=C(CNCc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of tert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate?
The InChIKey is FDNNRBJLCOGIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-20(2,3)27-19(24)22-23-8-4-5-16(14-23)13-21-12-15-6-7-17-18(11-15)26-10-9-25-17/h5-7,11,21H,4,8-10,12-14H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate?
tert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate has a molecular weight of 375.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate is sourced from PubChem (CID 21104706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).