2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

C19H31N2O4+ — CID 8680151

IUPAC2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)C[NH+]2CCCCCCC2)cc(OC)c1OC
InChIInChI=1S/C19H30N2O4/c1-23-16-11-15(12-17(24-2)19(16)25-3)13-20-18(22)14-21-9-7-5-4-6-8-10-21/h11-12H,4-10,13-14H2,1-3H3,(H,20,22)/p+1
InChIKeyJNPUHFJFYMBXFI-UHFFFAOYSA-O
MW351.47 g/mol
LogP1.18
Rot. Bonds7

About 2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 8680151) has the molecular formula C19H31N2O4+ and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID8680151
Molecular FormulaC19H31N2O4+
Molecular Weight351.47 g/mol
Exact Mass351.23
IUPAC Name2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)C[NH+]2CCCCCCC2)cc(OC)c1OC
InChIInChI=1S/C19H30N2O4/c1-23-16-11-15(12-17(24-2)19(16)25-3)13-20-18(22)14-21-9-7-5-4-6-8-10-21/h11-12H,4-10,13-14H2,1-3H3,(H,20,22)/p+1
InChIKeyJNPUHFJFYMBXFI-UHFFFAOYSA-O
XLogP1.18
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-oxopiperazin-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8549361
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8994408
methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate
CID 8896036
2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8619465
2-(cyclooctylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8559125
2-amino-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 61265652
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
2-(cyclopropylmethylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 119691576
2-(4-cyclohexylphenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 1277920
2-(prop-2-enylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 78912271
1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide
CID 115172248
4-(methylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 61273980

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (CID 8680151) is 2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is COc1cc(CNC(=O)C[NH+]2CCCCCCC2)cc(OC)c1OC.
What is the InChIKey of 2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is JNPUHFJFYMBXFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N2O4/c1-23-16-11-15(12-17(24-2)19(16)25-3)13-20-18(22)14-21-9-7-5-4-6-8-10-21/h11-12H,4-10,13-14H2,1-3H3,(H,20,22)/p+1.
What are the key properties of 2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 351.47 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 8680151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).