benzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate

C21H24ClNO3 — CID 91009635

IUPACbenzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate
SMILESCc1c(Cl)cc(C(C)C)c2c1CC(N(C)C(=O)OCc1ccccc1)O2
InChIInChI=1S/C21H24ClNO3/c1-13(2)16-10-18(22)14(3)17-11-19(26-20(16)17)23(4)21(24)25-12-15-8-6-5-7-9-15/h5-10,13,19H,11-12H2,1-4H3
InChIKeyOSZDRKSADINZRG-UHFFFAOYSA-N
MW373.88 g/mol
LogP5.30
Rot. Bonds4

About benzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate

benzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate (PubChem CID 91009635) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is benzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate
PubChem CID91009635
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Namebenzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate
SMILESCc1c(Cl)cc(C(C)C)c2c1CC(N(C)C(=O)OCc1ccccc1)O2
InChIInChI=1S/C21H24ClNO3/c1-13(2)16-10-18(22)14(3)17-11-19(26-20(16)17)23(4)21(24)25-12-15-8-6-5-7-9-15/h5-10,13,19H,11-12H2,1-4H3
InChIKeyOSZDRKSADINZRG-UHFFFAOYSA-N
XLogP5.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.88
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate with MolForge

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Related Compounds

benzyl N-(7-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate
CID 91121608
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
benzyl N-[4-(1-hydroxyethyl)oxolan-3-yl]-N-methylcarbamate
CID 171756290
benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate
CID 67475983
benzyl N-(4-chlorosulfinylcyclohexyl)-N-methylcarbamate
CID 155061465
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 66566803
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 91599052
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate
CID 151769668

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate?
The IUPAC name of benzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate (CID 91009635) is benzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate.
What is the SMILES notation for benzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate?
The canonical SMILES for benzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate is Cc1c(Cl)cc(C(C)C)c2c1CC(N(C)C(=O)OCc1ccccc1)O2.
What is the InChIKey of benzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate?
The InChIKey is OSZDRKSADINZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-13(2)16-10-18(22)14(3)17-11-19(26-20(16)17)23(4)21(24)25-12-15-8-6-5-7-9-15/h5-10,13,19H,11-12H2,1-4H3.
What are the key properties of benzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate?
benzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate has a molecular weight of 373.88 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-chloro-4-methyl-7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)-N-methylcarbamate is sourced from PubChem (CID 91009635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).