N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

C23H40IN5 — CID 111145535

IUPACN-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCN(C)CC2)cc1)N1CCCC(C)C1.I
InChIInChI=1S/C23H39N5.HI/c1-4-24-23(28-14-5-7-20(2)18-28)25-17-21-8-10-22(11-9-21)19-27-13-6-12-26(3)15-16-27;/h8-11,20H,4-7,12-19H2,1-3H3,(H,24,25);1H
InChIKeyRNOPOWIEQVTBFW-UHFFFAOYSA-N
MW513.51 g/mol
LogP3.64
Rot. Bonds5

About N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111145535) has the molecular formula C23H40IN5 and a molecular weight of 513.51 g/mol. Its IUPAC name is N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111145535
Molecular FormulaC23H40IN5
Molecular Weight513.51 g/mol
Exact Mass513.23
IUPAC NameN-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCN(C)CC2)cc1)N1CCCC(C)C1.I
InChIInChI=1S/C23H39N5.HI/c1-4-24-23(28-14-5-7-20(2)18-28)25-17-21-8-10-22(11-9-21)19-27-13-6-12-26(3)15-16-27;/h8-11,20H,4-7,12-19H2,1-3H3,(H,24,25);1H
InChIKeyRNOPOWIEQVTBFW-UHFFFAOYSA-N
XLogP3.64
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 53.64
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide 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

N-ethyl-N'-[(4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144647
4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 110962229
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143751
N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111143823
(3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551446
4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111144783
1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915049
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929886
ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156611
N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143913
4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960418
4-acetyl-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963798

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111145535) is N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCN(C)CC2)cc1)N1CCCC(C)C1.I.
What is the InChIKey of N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is RNOPOWIEQVTBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5.HI/c1-4-24-23(28-14-5-7-20(2)18-28)25-17-21-8-10-22(11-9-21)19-27-13-6-12-26(3)15-16-27;/h8-11,20H,4-7,12-19H2,1-3H3,(H,24,25);1H.
What are the key properties of N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 513.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111145535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).