2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C24H39IN4O3 — CID 111642015

IUPAC2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1cccc(C(=O)N2CCCCC2)c1.I
InChIInChI=1S/C24H38N4O3.HI/c1-25-24(26-11-6-14-31-19-20-9-15-30-16-10-20)27-18-21-7-5-8-22(17-21)23(29)28-12-3-2-4-13-28;/h5,7-8,17,20H,2-4,6,9-16,18-19H2,1H3,(H2,25,26,27);1H
InChIKeyXLZDEKRZZLVKTM-UHFFFAOYSA-N
MW558.51 g/mol
LogP3.43
Rot. Bonds9

About 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111642015) has the molecular formula C24H39IN4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111642015
Molecular FormulaC24H39IN4O3
Molecular Weight558.51 g/mol
Exact Mass558.21
IUPAC Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1cccc(C(=O)N2CCCCC2)c1.I
InChIInChI=1S/C24H38N4O3.HI/c1-25-24(26-11-6-14-31-19-20-9-15-30-16-10-20)27-18-21-7-5-8-22(17-21)23(29)28-12-3-2-4-13-28;/h5,7-8,17,20H,2-4,6,9-16,18-19H2,1H3,(H2,25,26,27);1H
InChIKeyXLZDEKRZZLVKTM-UHFFFAOYSA-N
XLogP3.43
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 53.43
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111642389
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642027
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645263
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642753
N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111645608
N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111646232
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111643343
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644065
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111647566
2-methyl-1-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109465286
N,N-diethyl-4-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111644567
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111642015) is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCc1cccc(C(=O)N2CCCCC2)c1.I.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XLZDEKRZZLVKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3.HI/c1-25-24(26-11-6-14-31-19-20-9-15-30-16-10-20)27-18-21-7-5-8-22(17-21)23(29)28-12-3-2-4-13-28;/h5,7-8,17,20H,2-4,6,9-16,18-19H2,1H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111642015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).