4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride

C19H26ClNO3 — CID 6603020

IUPAC4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride
SMILESCC(CCN(C)C)OC(=O)c1ccc(C(C)c2ccccc2)o1.Cl
InChIInChI=1S/C19H25NO3.ClH/c1-14(12-13-20(3)4)22-19(21)18-11-10-17(23-18)15(2)16-8-6-5-7-9-16;/h5-11,14-15H,12-13H2,1-4H3;1H
InChIKeyMZABMNVRQHCMFC-UHFFFAOYSA-N
MW351.87 g/mol
LogP4.35
Rot. Bonds7

About 4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride

4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride (PubChem CID 6603020) has the molecular formula C19H26ClNO3 and a molecular weight of 351.87 g/mol. Its IUPAC name is 4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride
PubChem CID6603020
Molecular FormulaC19H26ClNO3
Molecular Weight351.87 g/mol
Exact Mass351.16
IUPAC Name4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride
SMILESCC(CCN(C)C)OC(=O)c1ccc(C(C)c2ccccc2)o1.Cl
InChIInChI=1S/C19H25NO3.ClH/c1-14(12-13-20(3)4)22-19(21)18-11-10-17(23-18)15(2)16-8-6-5-7-9-16;/h5-11,14-15H,12-13H2,1-4H3;1H
InChIKeyMZABMNVRQHCMFC-UHFFFAOYSA-N
XLogP4.35
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Benzyl-furan-2-carboxylic acid methyl ester
CID 766979
Ethyl 5-[(4-isopropylphenoxy)methyl]-2-furoate
CID 892210
Methyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate
CID 931481
Methyl 5-phenylfuran-2-carboxylate
CID 11275689
Benzofuran-2-carboxylic acid 3-dimethylamino-propyl ester
CID 2913774
Methyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate
CID 3766818
3-Methyl-benzofuran-2-carboxylic acid 3-dimethylamino-1-methyl-propyl ester
CID 6602579
2-Piperidin-1-ylethyl 1-benzofuran-2-carboxylate hydrochloride
CID 6603492
1-(Piperidin-1-yl)propan-2-yl benzofuran-2-carboxylate hydrochloride
CID 6603159
1-Methyl-1-(2-((3-methylbenzofuran-2-carbonyl)oxy)ethyl)piperidin-1-ium iodide
CID 16192543
Ethyl 3-(piperidin-1-ylmethyl)benzofuran-2-carboxylate hydrochloride
CID 16192917
1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, 5-phenyl-2-furoate (ester)
CID 3047292

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride?
The IUPAC name of 4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride (CID 6603020) is 4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride.
What is the SMILES notation for 4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride?
The canonical SMILES for 4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride is CC(CCN(C)C)OC(=O)c1ccc(C(C)c2ccccc2)o1.Cl.
What is the InChIKey of 4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride?
The InChIKey is MZABMNVRQHCMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3.ClH/c1-14(12-13-20(3)4)22-19(21)18-11-10-17(23-18)15(2)16-8-6-5-7-9-16;/h5-11,14-15H,12-13H2,1-4H3;1H.
What are the key properties of 4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride?
4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride has a molecular weight of 351.87 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butan-2-yl 5-(1-phenylethyl)furan-2-carboxylate;hydrochloride is sourced from PubChem (CID 6603020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).