1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide

C17H37IN4O — CID 111782949

IUPAC1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCCN1CCCCC1)NC(C)COC.I
InChIInChI=1S/C17H36N4O.HI/c1-4-18-17(20-16(2)15-22-3)19-11-7-5-8-12-21-13-9-6-10-14-21;/h16H,4-15H2,1-3H3,(H2,18,19,20);1H
InChIKeyJTJFHINQZJMTPW-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.85
Rot. Bonds10

About 1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide

1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide (PubChem CID 111782949) has the molecular formula C17H37IN4O and a molecular weight of 440.41 g/mol. Its IUPAC name is 1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
PubChem CID111782949
Molecular FormulaC17H37IN4O
Molecular Weight440.41 g/mol
Exact Mass440.20
IUPAC Name1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCCN1CCCCC1)NC(C)COC.I
InChIInChI=1S/C17H36N4O.HI/c1-4-18-17(20-16(2)15-22-3)19-11-7-5-8-12-21-13-9-6-10-14-21;/h16H,4-15H2,1-3H3,(H2,18,19,20);1H
InChIKeyJTJFHINQZJMTPW-UHFFFAOYSA-N
XLogP2.85
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236935
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111236764
1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111235615
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236226
1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
CID 111235092
1-ethyl-3-(2-methoxyethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110939989
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127269
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111237031
1-ethyl-3-(4-phenylbutan-2-yl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111171954
1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111763816
ethyl 7-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide
CID 111234736
methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate
CID 111234359

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide (CID 111782949) is 1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide is CCN/C(=N\CCCCCN1CCCCC1)NC(C)COC.I.
What is the InChIKey of 1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide?
The InChIKey is JTJFHINQZJMTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O.HI/c1-4-18-17(20-16(2)15-22-3)19-11-7-5-8-12-21-13-9-6-10-14-21;/h16H,4-15H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide?
1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide has a molecular weight of 440.41 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111782949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).