N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide

C22H31N5O — CID 109402759

IUPACN'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1ccncc1C)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C22H31N5O/c1-19-18-24-10-8-20(19)9-11-25-22(23-2)27-14-12-26(13-15-27)16-17-28-21-6-4-3-5-7-21/h3-8,10,18H,9,11-17H2,1-2H3,(H,23,25)
InChIKeyAPSSKCDBHRKQBA-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.20
Rot. Bonds7

About N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide

N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide (PubChem CID 109402759) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
PubChem CID109402759
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1ccncc1C)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C22H31N5O/c1-19-18-24-10-8-20(19)9-11-25-22(23-2)27-14-12-26(13-15-27)16-17-28-21-6-4-3-5-7-21/h3-8,10,18H,9,11-17H2,1-2H3,(H,23,25)
InChIKeyAPSSKCDBHRKQBA-UHFFFAOYSA-N
XLogP2.20
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.20
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'}

Analyze N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide
CID 109400703
N-(2-methoxyethyl)-2-[4-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 109403354
4-(2-methoxyphenyl)-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide
CID 109401145
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109402822
4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109402714
4-(furan-2-carbonyl)-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109401344
4-benzyl-N'-methyl-N-(2-pyridin-3-yloxyethyl)piperazine-1-carboximidamide
CID 111546797
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443472
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 109406181
2-ethyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
CID 109486754
tert-butyl N-[3-[1-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperidin-4-yl]oxypropyl]carbamate
CID 109407442
N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide
CID 110038095

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide (CID 109402759) is N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide is C/N=C(\NCCc1ccncc1C)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide?
The InChIKey is APSSKCDBHRKQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-19-18-24-10-8-20(19)9-11-25-22(23-2)27-14-12-26(13-15-27)16-17-28-21-6-4-3-5-7-21/h3-8,10,18H,9,11-17H2,1-2H3,(H,23,25).
What are the key properties of N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide?
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide has a molecular weight of 381.52 g/mol, XLogP of 2.20, 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-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 109402759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).