ethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride

C19H28ClNO4 — CID 163817047

IUPACethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1Cc2cc(C(=O)C(CC)CN(C)C)c(C)cc2O1.Cl
InChIInChI=1S/C19H27NO4.ClH/c1-6-13(11-20(4)5)18(21)15-9-14-10-17(19(22)23-7-2)24-16(14)8-12(15)3;/h8-9,13,17H,6-7,10-11H2,1-5H3;1H
InChIKeyNSFYMDVACLHEBR-UHFFFAOYSA-N
MW369.89 g/mol
LogP3.05
Rot. Bonds7

About ethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride

ethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 163817047) has the molecular formula C19H28ClNO4 and a molecular weight of 369.89 g/mol. Its IUPAC name is ethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID163817047
Molecular FormulaC19H28ClNO4
Molecular Weight369.89 g/mol
Exact Mass369.17
IUPAC Nameethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1Cc2cc(C(=O)C(CC)CN(C)C)c(C)cc2O1.Cl
InChIInChI=1S/C19H27NO4.ClH/c1-6-13(11-20(4)5)18(21)15-9-14-10-17(19(22)23-7-2)24-16(14)8-12(15)3;/h8-9,13,17H,6-7,10-11H2,1-5H3;1H
InChIKeyNSFYMDVACLHEBR-UHFFFAOYSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 163862309
ethyl (2R)-5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 98113436
ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14796812
hexyl 6-methyl-5-(2-methylidenebutanoyl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 20575189
ethyl 5-(2-fluorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 13343691
2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one
CID 116923234
ethyl 5,6-bis(phenylmethoxy)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 139637319
methyl 5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 165466089
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 125479982
ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
CID 71249243
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 165456687

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride (CID 163817047) is ethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride is CCOC(=O)C1Cc2cc(C(=O)C(CC)CN(C)C)c(C)cc2O1.Cl.
What is the InChIKey of ethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is NSFYMDVACLHEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4.ClH/c1-6-13(11-20(4)5)18(21)15-9-14-10-17(19(22)23-7-2)24-16(14)8-12(15)3;/h8-9,13,17H,6-7,10-11H2,1-5H3;1H.
What are the key properties of ethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride?
ethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 369.89 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 163817047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).