N'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide

C25H42N6 — CID 111497997

IUPACN'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C25H42N6/c1-22-8-7-9-23(20-22)29-16-18-30(19-17-29)24(26-2)27-21-25(10-14-28(3)15-11-25)31-12-5-4-6-13-31/h7-9,20H,4-6,10-19,21H2,1-3H3,(H,26,27)
InChIKeyIWOUTQCDYFWREF-UHFFFAOYSA-N
MW426.65 g/mol
LogP2.64
Rot. Bonds4

About N'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide

N'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111497997) has the molecular formula C25H42N6 and a molecular weight of 426.65 g/mol. Its IUPAC name is N'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
PubChem CID111497997
Molecular FormulaC25H42N6
Molecular Weight426.65 g/mol
Exact Mass426.35
IUPAC NameN'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C25H42N6/c1-22-8-7-9-23(20-22)29-16-18-30(19-17-29)24(26-2)27-21-25(10-14-28(3)15-11-25)31-12-5-4-6-13-31/h7-9,20H,4-6,10-19,21H2,1-3H3,(H,26,27)
InChIKeyIWOUTQCDYFWREF-UHFFFAOYSA-N
XLogP2.64
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-acetyl-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119139362
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111492334
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111497548
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine
CID 111992813
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111996739
[1-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]pyrrolidin-3-yl]methanamine
CID 62975821
N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 111520969
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119152904
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497521
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996894
N'-methyl-4-(3-methylphenyl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111421361
1-methyl-4-(3-methylphenyl)-1,4-diazepane
CID 118420862

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide (CID 111497997) is N'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide is C/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of N'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is IWOUTQCDYFWREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6/c1-22-8-7-9-23(20-22)29-16-18-30(19-17-29)24(26-2)27-21-25(10-14-28(3)15-11-25)31-12-5-4-6-13-31/h7-9,20H,4-6,10-19,21H2,1-3H3,(H,26,27).
What are the key properties of N'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
N'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 426.65 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111497997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).