1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

C20H27IN4O — CID 111758629

IUPAC1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OCC2CC2)c1)NCc1ccccc1.I
InChIInChI=1S/C20H26N4O.HI/c1-2-21-20(23-13-16-6-4-3-5-7-16)24-14-18-10-11-22-19(12-18)25-15-17-8-9-17;/h3-7,10-12,17H,2,8-9,13-15H2,1H3,(H2,21,23,24);1H
InChIKeyVVAGMDSHYCKDAI-UHFFFAOYSA-N
MW466.37 g/mol
LogP3.74
Rot. Bonds8

About 1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111758629) has the molecular formula C20H27IN4O and a molecular weight of 466.37 g/mol. Its IUPAC name is 1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111758629
Molecular FormulaC20H27IN4O
Molecular Weight466.37 g/mol
Exact Mass466.12
IUPAC Name1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OCC2CC2)c1)NCc1ccccc1.I
InChIInChI=1S/C20H26N4O.HI/c1-2-21-20(23-13-16-6-4-3-5-7-16)24-14-18-10-11-22-19(12-18)25-15-17-8-9-17;/h3-7,10-12,17H,2,8-9,13-15H2,1H3,(H2,21,23,24);1H
InChIKeyVVAGMDSHYCKDAI-UHFFFAOYSA-N
XLogP3.74
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.74
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-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111758876
1-benzyl-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111758635
2-[[N'-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767020
N-tert-butyl-2-[[N'-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111767708
1-[(2-ethoxy-4-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899778
4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874520
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine
CID 111111466
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111767562
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359261
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
CID 111230891
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181554
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110917759

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (CID 111758629) is 1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccnc(OCC2CC2)c1)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is VVAGMDSHYCKDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.HI/c1-2-21-20(23-13-16-6-4-3-5-7-16)24-14-18-10-11-22-19(12-18)25-15-17-8-9-17;/h3-7,10-12,17H,2,8-9,13-15H2,1H3,(H2,21,23,24);1H.
What are the key properties of 1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111758629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).