N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide

C21H35N5 — CID 111053491

IUPACN'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide
SMILESCCN1CCN(Cc2ccccc2C/N=C(\N)N2CCCC(C)C2)CC1
InChIInChI=1S/C21H35N5/c1-3-24-11-13-25(14-12-24)17-20-9-5-4-8-19(20)15-23-21(22)26-10-6-7-18(2)16-26/h4-5,8-9,18H,3,6-7,10-17H2,1-2H3,(H2,22,23)
InChIKeyVBHXKGOUGXARRQ-UHFFFAOYSA-N
MW357.55 g/mol
LogP2.37
Rot. Bonds5

About N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide

N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide (PubChem CID 111053491) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide
PubChem CID111053491
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC NameN'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide
SMILESCCN1CCN(Cc2ccccc2C/N=C(\N)N2CCCC(C)C2)CC1
InChIInChI=1S/C21H35N5/c1-3-24-11-13-25(14-12-24)17-20-9-5-4-8-19(20)15-23-21(22)26-10-6-7-18(2)16-26/h4-5,8-9,18H,3,6-7,10-17H2,1-2H3,(H2,22,23)
InChIKeyVBHXKGOUGXARRQ-UHFFFAOYSA-N
XLogP2.37
TPSA48.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111036311
3-methyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111038144
N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]morpholine-4-carboximidamide
CID 111053453
N'-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]morpholine-4-carboximidamide
CID 111047450
3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 86778441
N'-[(2-ethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111044308
N'-[(2,3-dimethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111045848
3-methyl-N'-[(2-morpholin-4-ylphenyl)methyl]piperidine-1-carboximidamide
CID 111063224
N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110028825
N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 110028826
N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111053335
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111816739

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide (CID 111053491) is N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide is CCN1CCN(Cc2ccccc2C/N=C(\N)N2CCCC(C)C2)CC1.
What is the InChIKey of N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide?
The InChIKey is VBHXKGOUGXARRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5/c1-3-24-11-13-25(14-12-24)17-20-9-5-4-8-19(20)15-23-21(22)26-10-6-7-18(2)16-26/h4-5,8-9,18H,3,6-7,10-17H2,1-2H3,(H2,22,23).
What are the key properties of N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide?
N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide has a molecular weight of 357.55 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111053491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).