N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide

C24H34N6 — CID 111218335

IUPACN'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCNc1ccccn1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H34N6/c1-25-24(28-16-8-7-15-27-23-13-5-6-14-26-23)30-20-18-29(19-21-30)17-9-12-22-10-3-2-4-11-22/h2-6,9-14H,7-8,15-21H2,1H3,(H,25,28)(H,26,27)/b12-9+
InChIKeyFILUZXNTDFRTFS-FMIVXFBMSA-N
MW406.58 g/mol
LogP3.18
Rot. Bonds9

About N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide

N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide (PubChem CID 111218335) has the molecular formula C24H34N6 and a molecular weight of 406.58 g/mol. Its IUPAC name is N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
PubChem CID111218335
Molecular FormulaC24H34N6
Molecular Weight406.58 g/mol
Exact Mass406.28
IUPAC NameN'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCNc1ccccn1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H34N6/c1-25-24(28-16-8-7-15-27-23-13-5-6-14-26-23)30-20-18-29(19-21-30)17-9-12-22-10-3-2-4-11-22/h2-6,9-14H,7-8,15-21H2,1H3,(H,25,28)(H,26,27)/b12-9+
InChIKeyFILUZXNTDFRTFS-FMIVXFBMSA-N
XLogP3.18
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 53.18
H-Bond Donors ≤ 52
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-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
CID 110960223
N',4-dimethyl-N-[4-(pyridin-2-ylamino)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111209976
ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate
CID 111218301
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218883
N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111218531
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512696
3-[[N-methyl-C-[4-(3-phenylprop-2-enyl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111218370
N'-methyl-4-phenyl-N-[4-(pyridin-2-ylamino)butyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263201
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(3-phenylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111218390
N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide
CID 111724285
N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218338
N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3-phenylprop-2-enyl)piperazine-1-carboximidamide
CID 111218597

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide (CID 111218335) is N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide is C/N=C(\NCCCCNc1ccccn1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide?
The InChIKey is FILUZXNTDFRTFS-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H34N6/c1-25-24(28-16-8-7-15-27-23-13-5-6-14-26-23)30-20-18-29(19-21-30)17-9-12-22-10-3-2-4-11-22/h2-6,9-14H,7-8,15-21H2,1H3,(H,25,28)(H,26,27)/b12-9+.
What are the key properties of N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide?
N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide has a molecular weight of 406.58 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111218335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).