1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide

C17H26N3O4+ — CID 3546171

IUPAC1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide
SMILESCOc1cc(C=NNC(=O)C2CCCC[NH+]2C)cc(OC)c1OC
InChIInChI=1S/C17H25N3O4/c1-20-8-6-5-7-13(20)17(21)19-18-11-12-9-14(22-2)16(24-4)15(10-12)23-3/h9-11,13H,5-8H2,1-4H3,(H,19,21)/p+1
InChIKeyMNRSZTOLTZGOHS-UHFFFAOYSA-O
MW336.41 g/mol
LogP0.23
Rot. Bonds6

About 1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide

1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide (PubChem CID 3546171) has the molecular formula C17H26N3O4+ and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide
PubChem CID3546171
Molecular FormulaC17H26N3O4+
Molecular Weight336.41 g/mol
Exact Mass336.19
IUPAC Name1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide
SMILESCOc1cc(C=NNC(=O)C2CCCC[NH+]2C)cc(OC)c1OC
InChIInChI=1S/C17H25N3O4/c1-20-8-6-5-7-13(20)17(21)19-18-11-12-9-14(22-2)16(24-4)15(10-12)23-3/h9-11,13H,5-8H2,1-4H3,(H,19,21)/p+1
InChIKeyMNRSZTOLTZGOHS-UHFFFAOYSA-O
XLogP0.23
TPSA73.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 92856854
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpiperidin-1-ium-2-carboxamide
CID 135716858
4-(cyclopropanecarbonylamino)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 4506667
2,2-diphenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 162647013
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
1-benzoyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 126011002
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]methylideneamino]cyclopropanecarboxamide
CID 8826202
1-(3,4-dimethoxybenzoyl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 126011029
N-[(E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 6908744
[4-[(Z)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] acetate
CID 5419986

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide?
The IUPAC name of 1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide (CID 3546171) is 1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide?
The canonical SMILES for 1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide is COc1cc(C=NNC(=O)C2CCCC[NH+]2C)cc(OC)c1OC.
What is the InChIKey of 1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide?
The InChIKey is MNRSZTOLTZGOHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O4/c1-20-8-6-5-7-13(20)17(21)19-18-11-12-9-14(22-2)16(24-4)15(10-12)23-3/h9-11,13H,5-8H2,1-4H3,(H,19,21)/p+1.
What are the key properties of 1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide?
1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide has a molecular weight of 336.41 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]piperidin-1-ium-2-carboxamide is sourced from PubChem (CID 3546171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).