benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate

C21H23NO3 — CID 86598544

IUPACbenzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate
SMILESO=C(NCC1Cc2ccc3c(c2O1)CCCC3)OCc1ccccc1
InChIInChI=1S/C21H23NO3/c23-21(24-14-15-6-2-1-3-7-15)22-13-18-12-17-11-10-16-8-4-5-9-19(16)20(17)25-18/h1-3,6-7,10-11,18H,4-5,8-9,12-14H2,(H,22,23)
InChIKeyIPXNSTTVXSRKDQ-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.80
Rot. Bonds4

About benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate

benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate (PubChem CID 86598544) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate
PubChem CID86598544
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namebenzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate
SMILESO=C(NCC1Cc2ccc3c(c2O1)CCCC3)OCc1ccccc1
InChIInChI=1S/C21H23NO3/c23-21(24-14-15-6-2-1-3-7-15)22-13-18-12-17-11-10-16-8-4-5-9-19(16)20(17)25-18/h1-3,6-7,10-11,18H,4-5,8-9,12-14H2,(H,22,23)
InChIKeyIPXNSTTVXSRKDQ-UHFFFAOYSA-N
XLogP3.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
CID 86599163
benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
CID 86599100
benzyl N-[[5-chloro-7-(2,6-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
CID 86599255
benzyl N-[(4-phenyl-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
CID 86601824
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
CID 91450815
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
benzyl N-[[(2R)-morpholin-2-yl]methyl]carbamate
CID 53338708
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-[[(2S)-6,6-dimethylmorpholin-2-yl]methyl]carbamate
CID 154726666
2,3-dihydrobenzo[g][1]benzofuran-2-ylmethylcarbamic acid
CID 68583866
(7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamic acid
CID 68963532

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate?
The IUPAC name of benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate (CID 86598544) is benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate.
What is the SMILES notation for benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate?
The canonical SMILES for benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate is O=C(NCC1Cc2ccc3c(c2O1)CCCC3)OCc1ccccc1.
What is the InChIKey of benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate?
The InChIKey is IPXNSTTVXSRKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c23-21(24-14-15-6-2-1-3-7-15)22-13-18-12-17-11-10-16-8-4-5-9-19(16)20(17)25-18/h1-3,6-7,10-11,18H,4-5,8-9,12-14H2,(H,22,23).
What are the key properties of benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate?
benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate has a molecular weight of 337.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate is sourced from PubChem (CID 86598544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).