2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C23H40IN3O3 — CID 111868973

IUPAC2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCOCCCCCN/C(=N\CCCOCC1CC1)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C23H39N3O3.HI/c1-19(2)29-22-12-10-21(11-13-22)26-23(24-14-5-4-6-16-27-3)25-15-7-17-28-18-20-8-9-20;/h10-13,19-20H,4-9,14-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyOUCXJWNMTABIPD-UHFFFAOYSA-N
MW533.50 g/mol
LogP5.08
Rot. Bonds15

About 2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111868973) has the molecular formula C23H40IN3O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111868973
Molecular FormulaC23H40IN3O3
Molecular Weight533.50 g/mol
Exact Mass533.21
IUPAC Name2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCOCCCCCN/C(=N\CCCOCC1CC1)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C23H39N3O3.HI/c1-19(2)29-22-12-10-21(11-13-22)26-23(24-14-5-4-6-16-27-3)25-15-7-17-28-18-20-8-9-20;/h10-13,19-20H,4-9,14-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyOUCXJWNMTABIPD-UHFFFAOYSA-N
XLogP5.08
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 55.08
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

2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871859
2-[3-(cyclopropylmethoxy)propyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111869504
1-[4-(2-methoxyethoxy)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871923
N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide
CID 111869519
3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111869056
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
2-[3-(cyclopropylmethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863251
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111872231
N-[2-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111871777
methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111871890
1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872233
2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide
CID 111863121

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111868973) is 2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is COCCCCCN/C(=N\CCCOCC1CC1)Nc1ccc(OC(C)C)cc1.I.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is OUCXJWNMTABIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3.HI/c1-19(2)29-22-12-10-21(11-13-22)26-23(24-14-5-4-6-16-27-3)25-15-7-17-28-18-20-8-9-20;/h10-13,19-20H,4-9,14-18H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 5.08, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111868973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).