1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

C20H37IN4O — CID 109409597

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCC(CO)c1ccccc1.I
InChIInChI=1S/C20H36N4O.HI/c1-16(2)24(17(3)4)13-9-12-22-20(21-5)23-14-19(15-25)18-10-7-6-8-11-18;/h6-8,10-11,16-17,19,25H,9,12-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyRPPSRDLOQIGDET-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.05
Rot. Bonds10

About 1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 109409597) has the molecular formula C20H37IN4O and a molecular weight of 476.45 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
PubChem CID109409597
Molecular FormulaC20H37IN4O
Molecular Weight476.45 g/mol
Exact Mass476.20
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCC(CO)c1ccccc1.I
InChIInChI=1S/C20H36N4O.HI/c1-16(2)24(17(3)4)13-9-12-22-20(21-5)23-14-19(15-25)18-10-7-6-8-11-18;/h6-8,10-11,16-17,19,25H,9,12-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyRPPSRDLOQIGDET-UHFFFAOYSA-N
XLogP3.05
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
N-[3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109409693
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 109408775
1-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409736
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109407642
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 109410122
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111692596
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 109408317
ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109408782
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 109407564
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 109408697

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (CID 109409597) is 1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C(C)C)C(C)C)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is RPPSRDLOQIGDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O.HI/c1-16(2)24(17(3)4)13-9-12-22-20(21-5)23-14-19(15-25)18-10-7-6-8-11-18;/h6-8,10-11,16-17,19,25H,9,12-15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 476.45 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109409597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).