2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

C23H38IN5O — CID 111995518

IUPAC2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCCCCC1)NC1CCC(=O)N(C)C1.I
InChIInChI=1S/C23H37N5O.HI/c1-3-24-23(26-21-12-13-22(29)27(2)18-21)25-16-19-10-6-7-11-20(19)17-28-14-8-4-5-9-15-28;/h6-7,10-11,21H,3-5,8-9,12-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyNHAXEAGKFVFQSB-UHFFFAOYSA-N
MW527.50 g/mol
LogP3.36
Rot. Bonds6

About 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide (PubChem CID 111995518) has the molecular formula C23H38IN5O and a molecular weight of 527.50 g/mol. Its IUPAC name is 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
PubChem CID111995518
Molecular FormulaC23H38IN5O
Molecular Weight527.50 g/mol
Exact Mass527.21
IUPAC Name2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCCCCC1)NC1CCC(=O)N(C)C1.I
InChIInChI=1S/C23H37N5O.HI/c1-3-24-23(26-21-12-13-22(29)27(2)18-21)25-16-19-10-6-7-11-20(19)17-28-14-8-4-5-9-15-28;/h6-7,10-11,21H,3-5,8-9,12-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyNHAXEAGKFVFQSB-UHFFFAOYSA-N
XLogP3.36
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
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 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111142990
1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-(naphthalen-2-ylmethyl)guanidine
CID 111996031
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111978397
N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927610
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111996580
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111190014
2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119155210
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 111996581
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111755236
1-cyclopentyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine
CID 110990679
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119156266
1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119155463

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide (CID 111995518) is 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCCCCC1)NC1CCC(=O)N(C)C1.I.
What is the InChIKey of 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is NHAXEAGKFVFQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O.HI/c1-3-24-23(26-21-12-13-22(29)27(2)18-21)25-16-19-10-6-7-11-20(19)17-28-14-8-4-5-9-15-28;/h6-7,10-11,21H,3-5,8-9,12-18H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 527.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111995518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).