1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C21H36IN3O3 — CID 111409730

IUPAC1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCCCOc1cccc(CN/C(=N/C)NCCCOCC2CCCO2)c1.I
InChIInChI=1S/C21H35N3O3.HI/c1-3-4-13-26-19-9-5-8-18(15-19)16-24-21(22-2)23-11-7-12-25-17-20-10-6-14-27-20;/h5,8-9,15,20H,3-4,6-7,10-14,16-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyLPIODXXWDYZXIB-UHFFFAOYSA-N
MW505.44 g/mol
LogP3.73
Rot. Bonds12

About 1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111409730) has the molecular formula C21H36IN3O3 and a molecular weight of 505.44 g/mol. Its IUPAC name is 1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111409730
Molecular FormulaC21H36IN3O3
Molecular Weight505.44 g/mol
Exact Mass505.18
IUPAC Name1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCCCOc1cccc(CN/C(=N/C)NCCCOCC2CCCO2)c1.I
InChIInChI=1S/C21H35N3O3.HI/c1-3-4-13-26-19-9-5-8-18(15-19)16-24-21(22-2)23-11-7-12-25-17-20-10-6-14-27-20;/h5,8-9,15,20H,3-4,6-7,10-14,16-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyLPIODXXWDYZXIB-UHFFFAOYSA-N
XLogP3.73
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 53.73
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

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111407659
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407911
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111776747
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407796
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111408131
N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111408658
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276800
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111750044
2-methyl-N-[3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111408841
1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111869309
1-(2-butoxyethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407925

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111409730) is 1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCCCOc1cccc(CN/C(=N/C)NCCCOCC2CCCO2)c1.I.
What is the InChIKey of 1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is LPIODXXWDYZXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3.HI/c1-3-4-13-26-19-9-5-8-18(15-19)16-24-21(22-2)23-11-7-12-25-17-20-10-6-14-27-20;/h5,8-9,15,20H,3-4,6-7,10-14,16-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 505.44 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111409730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).