1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C17H29IN4O — CID 110028751

IUPAC1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCNC(=NCc1ccccc1CN1CCC(O)C1)NCC.I
InChIInChI=1S/C17H28N4O.HI/c1-3-18-17(19-4-2)20-11-14-7-5-6-8-15(14)12-21-10-9-16(22)13-21;/h5-8,16,22H,3-4,9-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyNVQCBSLYEWDLMM-UHFFFAOYSA-N
MW432.35 g/mol
LogP1.95
Rot. Bonds6

About 1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110028751) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID110028751
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCNC(=NCc1ccccc1CN1CCC(O)C1)NCC.I
InChIInChI=1S/C17H28N4O.HI/c1-3-18-17(19-4-2)20-11-14-7-5-6-8-15(14)12-21-10-9-16(22)13-21;/h5-8,16,22H,3-4,9-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyNVQCBSLYEWDLMM-UHFFFAOYSA-N
XLogP1.95
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 51.95
H-Bond Donors ≤ 53
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

1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374737
2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 86786538
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111190014
2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035251
1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111870309
(3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111550872
1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine
CID 111849934
2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190837
1-cyclopropyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110028746
2-[[N-ethyl-N'-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364896
N-[2-[[N-ethyl-N'-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111926937
1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906434

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 110028751) is 1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCNC(=NCc1ccccc1CN1CCC(O)C1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NVQCBSLYEWDLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-3-18-17(19-4-2)20-11-14-7-5-6-8-15(14)12-21-10-9-16(22)13-21;/h5-8,16,22H,3-4,9-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110028751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).