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Butobendine

C32H48N2O10 — CID 10031812

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate
SMILESCC[C@@H](COC(=O)c1cc(OC)c(OC)c(OC)c1)N(C)CCN(C)[C@@H](CC)COC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H48N2O10/c1-11-23(19-43-31(35)21-15-25(37-5)29(41-9)26(16-21)38-6)33(3)13-14-34(4)24(12-2)20-44-32(36)22-17-27(39-7)30(42-10)28(18-22)40-8/h15-18,23-24H,11-14,19-20H2,1-10H3/t23-,24-/m0/s1
InChIKeyZKSIPEYIAHUPNM-ZEQRLZLVSA-N
MW620.74 g/mol
LogP4.17
Rot. Bonds19

About Butobendine

Butobendine (PubChem CID 10031812) has the molecular formula C32H48N2O10 and a molecular weight of 620.74 g/mol. Its IUPAC name is [(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound NameButobendine
PubChem CID10031812
Molecular FormulaC32H48N2O10
Molecular Weight620.74 g/mol
Exact Mass620.33
IUPAC Name[(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate
SMILESCC[C@@H](COC(=O)c1cc(OC)c(OC)c(OC)c1)N(C)CCN(C)[C@@H](CC)COC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H48N2O10/c1-11-23(19-43-31(35)21-15-25(37-5)29(41-9)26(16-21)38-6)33(3)13-14-34(4)24(12-2)20-44-32(36)22-17-27(39-7)30(42-10)28(18-22)40-8/h15-18,23-24H,11-14,19-20H2,1-10H3/t23-,24-/m0/s1
InChIKeyZKSIPEYIAHUPNM-ZEQRLZLVSA-N
XLogP4.17
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

Mebeverine
CID 4031
Dilazep
CID 3074
Mebeverine Hydrochloride
CID 17683
Trimebutine
CID 5573
Trimebutine Maleate
CID 5388977
Hexobendine
CID 5777
8-(N,N-diethylamino)octyl-3,4,5-trimethoxybenzoate
CID 5494
Dilazep hydrochloride
CID 29976
8-(Diethylamino)octyl 3,4,5-trimethoxybenzoate hydrochloride
CID 6917843
Pervilleine B
CID 44576220
Hexobendine dihydrochloride
CID 5776

Frequently Asked Questions

What is the IUPAC name of Butobendine?
The IUPAC name of Butobendine (CID 10031812) is [(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for Butobendine?
The canonical SMILES for Butobendine is CC[C@@H](COC(=O)c1cc(OC)c(OC)c(OC)c1)N(C)CCN(C)[C@@H](CC)COC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of Butobendine?
The InChIKey is ZKSIPEYIAHUPNM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H48N2O10/c1-11-23(19-43-31(35)21-15-25(37-5)29(41-9)26(16-21)38-6)33(3)13-14-34(4)24(12-2)20-44-32(36)22-17-27(39-7)30(42-10)28(18-22)40-8/h15-18,23-24H,11-14,19-20H2,1-10H3/t23-,24-/m0/s1.
What are the key properties of Butobendine?
Butobendine has a molecular weight of 620.74 g/mol, XLogP of 4.17, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Butobendine is sourced from PubChem (CID 10031812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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