N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide

C17H27NO4 — CID 876684

IUPACN-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)N[C@@H](C)CC)cc(OCC)c1OCC
InChIInChI=1S/C17H27NO4/c1-6-12(5)18-17(19)13-10-14(20-7-2)16(22-9-4)15(11-13)21-8-3/h10-12H,6-9H2,1-5H3,(H,18,19)/t12-/m0/s1
InChIKeyIYXYXRLHXPTLFG-LBPRGKRZSA-N
MW309.41 g/mol
LogP3.41
Rot. Bonds9

About N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide

N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide (PubChem CID 876684) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide
PubChem CID876684
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC NameN-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)N[C@@H](C)CC)cc(OCC)c1OCC
InChIInChI=1S/C17H27NO4/c1-6-12(5)18-17(19)13-10-14(20-7-2)16(22-9-4)15(11-13)21-8-3/h10-12H,6-9H2,1-5H3,(H,18,19)/t12-/m0/s1
InChIKeyIYXYXRLHXPTLFG-LBPRGKRZSA-N
XLogP3.41
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 7860383
N-[(2S)-butan-2-yl]-3-ethoxy-4-methoxybenzamide
CID 94335981
N-[(2R)-butan-2-yl]-4-ethoxybenzamide
CID 721844
3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid
CID 16773565
3,4,5-triethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 7696716
3,4,5-triethoxy-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 7288794
N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide
CID 51954145
3,4,5-triethoxy-N-(1-thiophen-2-ylethyl)benzamide
CID 42907554
3,4,5-triethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)benzamide
CID 55397848
N-butan-2-yl-4-ethoxy-3-sulfamoylbenzamide
CID 60722617
3-N-butan-2-yl-1-N-(2-ethoxyphenyl)benzene-1,3-dicarboxamide
CID 109051553
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4,5-triethoxybenzamide
CID 7944603

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide (CID 876684) is N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)N[C@@H](C)CC)cc(OCC)c1OCC.
What is the InChIKey of N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide?
The InChIKey is IYXYXRLHXPTLFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27NO4/c1-6-12(5)18-17(19)13-10-14(20-7-2)16(22-9-4)15(11-13)21-8-3/h10-12H,6-9H2,1-5H3,(H,18,19)/t12-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide?
N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide has a molecular weight of 309.41 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 876684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).