ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate

C22H26N2O5 — CID 9401560

IUPACethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(=O)NCc2cc3c(cc2OCC)C[C@H](C)O3)c1
InChIInChI=1S/C22H26N2O5/c1-4-27-19-11-16-9-14(3)29-20(16)12-17(19)13-23-21(25)15-7-6-8-18(10-15)24-22(26)28-5-2/h6-8,10-12,14H,4-5,9,13H2,1-3H3,(H,23,25)(H,24,26)/t14-/m0/s1
InChIKeyOBWSSYVXPGTRRE-AWEZNQCLSA-N
MW398.46 g/mol
LogP3.91
Rot. Bonds7

About ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate

ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate (PubChem CID 9401560) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate
PubChem CID9401560
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nameethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(=O)NCc2cc3c(cc2OCC)C[C@H](C)O3)c1
InChIInChI=1S/C22H26N2O5/c1-4-27-19-11-16-9-14(3)29-20(16)12-17(19)13-23-21(25)15-7-6-8-18(10-15)24-22(26)28-5-2/h6-8,10-12,14H,4-5,9,13H2,1-3H3,(H,23,25)(H,24,26)/t14-/m0/s1
InChIKeyOBWSSYVXPGTRRE-AWEZNQCLSA-N
XLogP3.91
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate with MolForge

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Related Compounds

N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-methylbenzamide
CID 7670514
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(methanesulfonamido)benzamide
CID 18118409
N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 41095511
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(methoxymethyl)benzamide
CID 24550200
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide
CID 18126153
N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398128
N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 9399027
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-propan-2-yloxybenzamide
CID 18274536
3-(difluoromethoxy)-N-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2-oxoethyl]benzamide
CID 24550214
5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide
CID 9398342
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(3-fluorophenoxy)benzamide
CID 166328037
2-(3,4-dimethylphenyl)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]acetamide
CID 18198454

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate (CID 9401560) is ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate is CCOC(=O)Nc1cccc(C(=O)NCc2cc3c(cc2OCC)C[C@H](C)O3)c1.
What is the InChIKey of ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate?
The InChIKey is OBWSSYVXPGTRRE-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-27-19-11-16-9-14(3)29-20(16)12-17(19)13-23-21(25)15-7-6-8-18(10-15)24-22(26)28-5-2/h6-8,10-12,14H,4-5,9,13H2,1-3H3,(H,23,25)(H,24,26)/t14-/m0/s1.
What are the key properties of ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate?
ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 9401560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).