N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide

C24H41N5O3 — CID 109413634

IUPACN'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCC1CCN(C)CC1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C24H41N5O3/c1-25-24(26-9-6-19-7-10-27(2)11-8-19)29-14-12-28(13-15-29)18-20-16-21(30-3)23(32-5)22(17-20)31-4/h16-17,19H,6-15,18H2,1-5H3,(H,25,26)
InChIKeyJXKVDGBVCLIDCF-UHFFFAOYSA-N
MW447.62 g/mol
LogP2.14
Rot. Bonds8

About N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide

N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 109413634) has the molecular formula C24H41N5O3 and a molecular weight of 447.62 g/mol. Its IUPAC name is N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
PubChem CID109413634
Molecular FormulaC24H41N5O3
Molecular Weight447.62 g/mol
Exact Mass447.32
IUPAC NameN'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCC1CCN(C)CC1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C24H41N5O3/c1-25-24(26-9-6-19-7-10-27(2)11-8-19)29-14-12-28(13-15-29)18-20-16-21(30-3)23(32-5)22(17-20)31-4/h16-17,19H,6-15,18H2,1-5H3,(H,25,26)
InChIKeyJXKVDGBVCLIDCF-UHFFFAOYSA-N
XLogP2.14
TPSA61.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-(2-methylsulfanylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413616
N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413595
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413731
N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413935
methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide
CID 109413867
N-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413830
N-benzyl-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413856
N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413744
3,4,5-trimethoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 99702429
N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109414003
N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109414100
4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111242058

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (CID 109413634) is N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is C/N=C(\NCCC1CCN(C)CC1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is JXKVDGBVCLIDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O3/c1-25-24(26-9-6-19-7-10-27(2)11-8-19)29-14-12-28(13-15-29)18-20-16-21(30-3)23(32-5)22(17-20)31-4/h16-17,19H,6-15,18H2,1-5H3,(H,25,26).
What are the key properties of N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 447.62 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109413634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).