2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

C23H33IN4O3 — CID 109460627

IUPAC2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC2CC2)nc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C23H32N4O3.HI/c1-3-24-23(27-20-6-4-7-21(14-20)29-13-5-12-28-2)26-16-19-10-11-22(25-15-19)30-17-18-8-9-18;/h4,6-7,10-11,14-15,18H,3,5,8-9,12-13,16-17H2,1-2H3,(H2,24,26,27);1H
InChIKeyQBKGFVXBTPPTHY-UHFFFAOYSA-N
MW540.45 g/mol
LogP4.48
Rot. Bonds12

About 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (PubChem CID 109460627) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
PubChem CID109460627
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC Name2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC2CC2)nc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C23H32N4O3.HI/c1-3-24-23(27-20-6-4-7-21(14-20)29-13-5-12-28-2)26-16-19-10-11-22(25-15-19)30-17-18-8-9-18;/h4,6-7,10-11,14-15,18H,3,5,8-9,12-13,16-17H2,1-2H3,(H2,24,26,27);1H
InChIKeyQBKGFVXBTPPTHY-UHFFFAOYSA-N
XLogP4.48
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110917759
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine
CID 110917760
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461262
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005135
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460644
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460646
methyl N-[4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]phenyl]carbamate
CID 109460588
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111868456
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 109460557
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181554
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462343

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (CID 109460627) is 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC2CC2)nc1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
The InChIKey is QBKGFVXBTPPTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-3-24-23(27-20-6-4-7-21(14-20)29-13-5-12-28-2)26-16-19-10-11-22(25-15-19)30-17-18-8-9-18;/h4,6-7,10-11,14-15,18H,3,5,8-9,12-13,16-17H2,1-2H3,(H2,24,26,27);1H.
What are the key properties of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 109460627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).