1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C17H38IN5 — CID 111247458

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1C)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C17H37N5.HI/c1-7-18-17(20-13-16-9-8-11-21(16)6)19-10-12-22(14(2)3)15(4)5;/h14-16H,7-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyYXUJGXNRRPMSES-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.37
Rot. Bonds8

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111247458) has the molecular formula C17H38IN5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111247458
Molecular FormulaC17H38IN5
Molecular Weight439.43 g/mol
Exact Mass439.22
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1C)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C17H37N5.HI/c1-7-18-17(20-13-16-9-8-11-21(16)6)19-10-12-22(14(2)3)15(4)5;/h14-16H,7-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyYXUJGXNRRPMSES-UHFFFAOYSA-N
XLogP2.37
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.37
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'}

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Related Compounds

2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111829506
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 110976863
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110973048
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111262673
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111235406
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111649667
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111229338
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111248500
1-cyclohexyl-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 110959393
2-(cyclopropylmethyl)-1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111870622
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198962
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111248893

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111247458) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN1C)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is YXUJGXNRRPMSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5.HI/c1-7-18-17(20-13-16-9-8-11-21(16)6)19-10-12-22(14(2)3)15(4)5;/h14-16H,7-13H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 439.43 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111247458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).