N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

C18H31N5O — CID 111219297

IUPACN'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCOCCC(C)C)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H31N5O/c1-16(2)7-14-24-15-9-21-18(19-3)23-12-10-22(11-13-23)17-6-4-5-8-20-17/h4-6,8,16H,7,9-15H2,1-3H3,(H,19,21)
InChIKeyAAEHCHIQCOLDHC-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.84
Rot. Bonds7

About N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111219297) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111219297
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC NameN'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCOCCC(C)C)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H31N5O/c1-16(2)7-14-24-15-9-21-18(19-3)23-12-10-22(11-13-23)17-6-4-5-8-20-17/h4-6,8,16H,7,9-15H2,1-3H3,(H,19,21)
InChIKeyAAEHCHIQCOLDHC-UHFFFAOYSA-N
XLogP1.84
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyphenyl)-N'-methyl-N-[2-(3-methylbutoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111185927
N'-methyl-N-[2-(4-methylphenoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220005
N'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091
N'-methyl-N-(2-methylsulfanylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221596
N-(3-cyclopentyloxypropyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219042
N-[3-(4-fluorophenoxy)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220277
methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate
CID 111220439
N,N'-dimethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219018
N-[3-(dipropylamino)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221717
N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219036
N-methyl-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119130899
N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219669

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111219297) is N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCCOCCC(C)C)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is AAEHCHIQCOLDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-16(2)7-14-24-15-9-21-18(19-3)23-12-10-22(11-13-23)17-6-4-5-8-20-17/h4-6,8,16H,7,9-15H2,1-3H3,(H,19,21).
What are the key properties of N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 333.48 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111219297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).