N'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

C21H30N6 — CID 111221297

IUPACN'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCN(C)c1ccccc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H30N6/c1-22-21(24-13-8-14-25(2)19-9-4-3-5-10-19)27-17-15-26(16-18-27)20-11-6-7-12-23-20/h3-7,9-12H,8,13-18H2,1-2H3,(H,22,24)
InChIKeyPPODXQINTHZSTI-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.31
Rot. Bonds6

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

N'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111221297) has the molecular formula C21H30N6 and a molecular weight of 366.51 g/mol. Its IUPAC name is N'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111221297
Molecular FormulaC21H30N6
Molecular Weight366.51 g/mol
Exact Mass366.25
IUPAC NameN'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCN(C)c1ccccc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H30N6/c1-22-21(24-13-8-14-25(2)19-9-4-3-5-10-19)27-17-15-26(16-18-27)20-11-6-7-12-23-20/h3-7,9-12H,8,13-18H2,1-2H3,(H,22,24)
InChIKeyPPODXQINTHZSTI-UHFFFAOYSA-N
XLogP2.31
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.31
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

N-[3-(dipropylamino)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221717
N-ethyl-N'-[2-(N-methylanilino)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219236
N'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091
methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111219674
N'-methyl-N-(2-methylsulfanylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221596
N-[3-(4-fluorophenoxy)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220277
ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163448
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221607
N-(3-cyclopentyloxypropyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219042
N,N'-dimethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219018
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221006
N'-methyl-N-[2-(4-methylphenoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220005

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111221297) is N'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCCCN(C)c1ccccc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is PPODXQINTHZSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6/c1-22-21(24-13-8-14-25(2)19-9-4-3-5-10-19)27-17-15-26(16-18-27)20-11-6-7-12-23-20/h3-7,9-12H,8,13-18H2,1-2H3,(H,22,24).
What are the key properties of N'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 366.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111221297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).