3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide

C16H21NO4 — CID 709973

IUPAC3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide
SMILESC#C[C@](C)(CC)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H21NO4/c1-7-16(3,8-2)17-15(18)11-9-12(19-4)14(21-6)13(10-11)20-5/h1,9-10H,8H2,2-6H3,(H,17,18)/t16-/m1/s1
InChIKeyITWPFMVALYGYGM-MRXNPFEDSA-N
MW291.35 g/mol
LogP2.24
Rot. Bonds6

About 3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide

3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide (PubChem CID 709973) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide
PubChem CID709973
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide
SMILESC#C[C@](C)(CC)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H21NO4/c1-7-16(3,8-2)17-15(18)11-9-12(19-4)14(21-6)13(10-11)20-5/h1,9-10H,8H2,2-6H3,(H,17,18)/t16-/m1/s1
InChIKeyITWPFMVALYGYGM-MRXNPFEDSA-N
XLogP2.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 51089527
3,4,5-trimethoxy-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]benzamide
CID 55891061
N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide
CID 114307867
N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
CID 91398084
3,4,5-trimethoxy-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]benzamide
CID 110601722
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
3,4,5-trimethoxy-N-(propylideneamino)benzamide
CID 3317143
N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3377459
N-tert-butyl-3-chloro-4-ethoxy-5-methoxybenzamide
CID 51149799
3-bromo-5-methoxy-N-(2-methylbutan-2-yl)-4-propoxybenzamide
CID 42989597
3,4-dimethoxy-N-(2-methylbutan-2-yl)benzamide
CID 3297993
N-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide
CID 17333830

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide (CID 709973) is 3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide is C#C[C@](C)(CC)NC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide?
The InChIKey is ITWPFMVALYGYGM-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21NO4/c1-7-16(3,8-2)17-15(18)11-9-12(19-4)14(21-6)13(10-11)20-5/h1,9-10H,8H2,2-6H3,(H,17,18)/t16-/m1/s1.
What are the key properties of 3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide?
3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide has a molecular weight of 291.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide is sourced from PubChem (CID 709973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).