1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C22H40IN5O2 — CID 110927169

IUPAC1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C22H39N5O2.HI/c1-4-26-14-16-27(17-15-26)13-12-24-22(23-11-6-18-29-5-2)25-19-20-7-9-21(28-3)10-8-20;/h7-10H,4-6,11-19H2,1-3H3,(H2,23,24,25);1H
InChIKeyLJEZVWDWCHXZFH-UHFFFAOYSA-N
MW533.50 g/mol
LogP2.41
Rot. Bonds12

About 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 110927169) has the molecular formula C22H40IN5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID110927169
Molecular FormulaC22H40IN5O2
Molecular Weight533.50 g/mol
Exact Mass533.22
IUPAC Name1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C22H39N5O2.HI/c1-4-26-14-16-27(17-15-26)13-12-24-22(23-11-6-18-29-5-2)25-19-20-7-9-21(28-3)10-8-20;/h7-10H,4-6,11-19H2,1-3H3,(H2,23,24,25);1H
InChIKeyLJEZVWDWCHXZFH-UHFFFAOYSA-N
XLogP2.41
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 52.41
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

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 110927396
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110927204
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110917175
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 110925101
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111183629
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111573067
1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111427093
1-(3-ethoxypropyl)-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925238
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110926506
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110925770

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 110927169) is 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCN1CCN(CC)CC1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is LJEZVWDWCHXZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2.HI/c1-4-26-14-16-27(17-15-26)13-12-24-22(23-11-6-18-29-5-2)25-19-20-7-9-21(28-3)10-8-20;/h7-10H,4-6,11-19H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 2.41, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110927169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).