1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C22H37IN4O2 — CID 111392150

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC(c1cccc(C)c1)N1CCOCC1.I
InChIInChI=1S/C22H36N4O2.HI/c1-18-5-3-6-20(15-18)21(26-10-13-27-14-11-26)16-25-22(23-2)24-9-4-12-28-17-19-7-8-19;/h3,5-6,15,19,21H,4,7-14,16-17H2,1-2H3,(H2,23,24,25);1H
InChIKeySOGXYRNBGBDBSK-UHFFFAOYSA-N
MW516.47 g/mol
LogP2.97
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111392150) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
PubChem CID111392150
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC(c1cccc(C)c1)N1CCOCC1.I
InChIInChI=1S/C22H36N4O2.HI/c1-18-5-3-6-20(15-18)21(26-10-13-27-14-11-26)16-25-22(23-2)24-9-4-12-28-17-19-7-8-19;/h3,5-6,15,19,21H,4,7-14,16-17H2,1-2H3,(H2,23,24,25);1H
InChIKeySOGXYRNBGBDBSK-UHFFFAOYSA-N
XLogP2.97
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 52.97
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-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111392151
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401712
1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111945018
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111311912
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643263
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111054870
1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111765320
tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886859
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224683
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642824
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111170773
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139058

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111392150) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCC(c1cccc(C)c1)N1CCOCC1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The InChIKey is SOGXYRNBGBDBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-18-5-3-6-20(15-18)21(26-10-13-27-14-11-26)16-25-22(23-2)24-9-4-12-28-17-19-7-8-19;/h3,5-6,15,19,21H,4,7-14,16-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111392150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).