tert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate

C28H34N2O4 — CID 174607080

IUPACtert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate
SMILESCN(CCCc1cccc2cc(NC(=O)OC(C)(C)C)ccc12)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H34N2O4/c1-28(2,3)34-27(31)29-23-11-12-24-21(7-5-8-22(24)18-23)9-6-15-30(4)16-14-20-10-13-25-26(17-20)33-19-32-25/h5,7-8,10-13,17-18H,6,9,14-16,19H2,1-4H3,(H,29,31)
InChIKeyRKEVATCTTMZQLL-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.02
Rot. Bonds8

About tert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate

tert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate (PubChem CID 174607080) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is tert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate
PubChem CID174607080
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Nametert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate
SMILESCN(CCCc1cccc2cc(NC(=O)OC(C)(C)C)ccc12)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H34N2O4/c1-28(2,3)34-27(31)29-23-11-12-24-21(7-5-8-22(24)18-23)9-6-15-30(4)16-14-20-10-13-25-26(17-20)33-19-32-25/h5,7-8,10-13,17-18H,6,9,14-16,19H2,1-4H3,(H,29,31)
InChIKeyRKEVATCTTMZQLL-UHFFFAOYSA-N
XLogP6.02
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate
CID 71864626
tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate
CID 134433186
tert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate
CID 139921680
tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate
CID 35075309
tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate
CID 9138271
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128143
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]prop-2-enoate
CID 141241672
3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219608
N-[3-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetamide
CID 43088004
2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115258994
tert-butyl N-[[3-(1,3-benzodioxole-5-carbonylamino)phenyl]methyl]-N-methylcarbamate
CID 55647227
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate (CID 174607080) is tert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate is CN(CCCc1cccc2cc(NC(=O)OC(C)(C)C)ccc12)CCc1ccc2c(c1)OCO2.
What is the InChIKey of tert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate?
The InChIKey is RKEVATCTTMZQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-28(2,3)34-27(31)29-23-11-12-24-21(7-5-8-22(24)18-23)9-6-15-30(4)16-14-20-10-13-25-26(17-20)33-19-32-25/h5,7-8,10-13,17-18H,6,9,14-16,19H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate?
tert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate has a molecular weight of 462.59 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate is sourced from PubChem (CID 174607080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).