1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C24H35IN4O2 — CID 111760346

IUPAC1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCc2ccc(Oc3ccccc3OC)cc2)CC1.I
InChIInChI=1S/C24H34N4O2.HI/c1-4-15-28-16-13-20(14-17-28)27-24(25-2)26-18-19-9-11-21(12-10-19)30-23-8-6-5-7-22(23)29-3;/h5-12,20H,4,13-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyNEROWZCJAIITDD-UHFFFAOYSA-N
MW538.47 g/mol
LogP4.64
Rot. Bonds8

About 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111760346) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111760346
Molecular FormulaC24H35IN4O2
Molecular Weight538.47 g/mol
Exact Mass538.18
IUPAC Name1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCc2ccc(Oc3ccccc3OC)cc2)CC1.I
InChIInChI=1S/C24H34N4O2.HI/c1-4-15-28-16-13-20(14-17-28)27-24(25-2)26-18-19-9-11-21(12-10-19)30-23-8-6-5-7-22(23)29-3;/h5-12,20H,4,13-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyNEROWZCJAIITDD-UHFFFAOYSA-N
XLogP4.64
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018528
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017626
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019232
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019262
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017070
1-(1,1-dioxothiolan-3-yl)-3-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methylguanidine
CID 111761157
N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111017866
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2,3-dimethylguanidine
CID 86777560
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019247
1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111963786
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111019701

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111760346) is 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCc2ccc(Oc3ccccc3OC)cc2)CC1.I.
What is the InChIKey of 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is NEROWZCJAIITDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-4-15-28-16-13-20(14-17-28)27-24(25-2)26-18-19-9-11-21(12-10-19)30-23-8-6-5-7-22(23)29-3;/h5-12,20H,4,13-18H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111760346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).