4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide

C23H37N5O — CID 110962229

IUPAC4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC(C)C2)cc1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C23H37N5O/c1-4-24-23(28-14-12-27(13-15-28)20(3)29)25-16-21-7-9-22(10-8-21)18-26-11-5-6-19(2)17-26/h7-10,19H,4-6,11-18H2,1-3H3,(H,24,25)
InChIKeyPXGNKTOFXZBQRH-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.55
Rot. Bonds5

About 4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide

4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 110962229) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
PubChem CID110962229
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC(C)C2)cc1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C23H37N5O/c1-4-24-23(28-14-12-27(13-15-28)20(3)29)25-16-21-7-9-22(10-8-21)18-26-11-5-6-19(2)17-26/h7-10,19H,4-6,11-18H2,1-3H3,(H,24,25)
InChIKeyPXGNKTOFXZBQRH-UHFFFAOYSA-N
XLogP2.55
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963798
N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111145535
4-acetyl-N-ethyl-N'-[2-(3-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide
CID 110962569
1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
CID 110979553
4-acetyl-N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide
CID 110962687
2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365784
4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111144783
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144647
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111143823
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143751
(3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551446

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide (CID 110962229) is 4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(CN2CCCC(C)C2)cc1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is PXGNKTOFXZBQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-4-24-23(28-14-12-27(13-15-28)20(3)29)25-16-21-7-9-22(10-8-21)18-26-11-5-6-19(2)17-26/h7-10,19H,4-6,11-18H2,1-3H3,(H,24,25).
What are the key properties of 4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide?
4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 399.58 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110962229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).