1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide

C18H35IN6 — CID 111774387

IUPAC1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CC)NCCCCn1ccnc1C.I
InChIInChI=1S/C18H34N6.HI/c1-4-19-18(22-15-17-9-8-13-23(17)5-2)21-10-6-7-12-24-14-11-20-16(24)3;/h11,14,17H,4-10,12-13,15H2,1-3H3,(H2,19,21,22);1H
InChIKeyNFJUWYDFWAJKCD-UHFFFAOYSA-N
MW462.42 g/mol
LogP2.63
Rot. Bonds9

About 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide

1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111774387) has the molecular formula C18H35IN6 and a molecular weight of 462.42 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
PubChem CID111774387
Molecular FormulaC18H35IN6
Molecular Weight462.42 g/mol
Exact Mass462.20
IUPAC Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CC)NCCCCn1ccnc1C.I
InChIInChI=1S/C18H34N6.HI/c1-4-19-18(22-15-17-9-8-13-23(17)5-2)21-10-6-7-12-24-14-11-20-16(24)3;/h11,14,17H,4-10,12-13,15H2,1-3H3,(H2,19,21,22);1H
InChIKeyNFJUWYDFWAJKCD-UHFFFAOYSA-N
XLogP2.63
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111263073
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111261264
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111776393
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111262057
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111829786
3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111261352
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111759112
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111260851
1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111772081
4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111260458
3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111262190
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111133997

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide (CID 111774387) is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN1CC)NCCCCn1ccnc1C.I.
What is the InChIKey of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is NFJUWYDFWAJKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6.HI/c1-4-19-18(22-15-17-9-8-13-23(17)5-2)21-10-6-7-12-24-14-11-20-16(24)3;/h11,14,17H,4-10,12-13,15H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide?
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 462.42 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111774387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).