1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide

C16H22IN5 — CID 136921710

IUPAC1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCn1c(C)nc2ccccc21)NCC.I
InChIInChI=1S/C16H21N5.HI/c1-4-10-18-16(17-5-2)19-11-12-21-13(3)20-14-8-6-7-9-15(14)21;/h1,6-9H,5,10-12H2,2-3H3,(H2,17,18,19);1H
InChIKeyMKPGMQYXKCANHG-UHFFFAOYSA-N
MW411.29 g/mol
LogP2.15
Rot. Bonds5

About 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide

1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 136921710) has the molecular formula C16H22IN5 and a molecular weight of 411.29 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID136921710
Molecular FormulaC16H22IN5
Molecular Weight411.29 g/mol
Exact Mass411.09
IUPAC Name1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCn1c(C)nc2ccccc21)NCC.I
InChIInChI=1S/C16H21N5.HI/c1-4-10-18-16(17-5-2)19-11-12-21-13(3)20-14-8-6-7-9-15(14)21;/h1,6-9H,5,10-12H2,2-3H3,(H2,17,18,19);1H
InChIKeyMKPGMQYXKCANHG-UHFFFAOYSA-N
XLogP2.15
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 52.15
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111150183
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343596
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111352723
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111353196
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111351731
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626502
2-benzyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110953632
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111766545
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353096
1-[4-(diethylamino)butyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352984

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide (CID 136921710) is 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/CCn1c(C)nc2ccccc21)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is MKPGMQYXKCANHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5.HI/c1-4-10-18-16(17-5-2)19-11-12-21-13(3)20-14-8-6-7-9-15(14)21;/h1,6-9H,5,10-12H2,2-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide?
1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 411.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 136921710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).