1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C26H37IN4O2 — CID 111640775

IUPAC1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1ccc(C(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C26H36N4O2.HI/c1-20(22-11-13-24(32-3)14-12-22)15-16-28-26(27-2)29-19-21-7-9-23(10-8-21)25(31)30-17-5-4-6-18-30;/h7-14,20H,4-6,15-19H2,1-3H3,(H2,27,28,29);1H
InChIKeyAPCJTLRBJZHPAB-UHFFFAOYSA-N
MW564.51 g/mol
LogP4.80
Rot. Bonds8

About 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111640775) has the molecular formula C26H37IN4O2 and a molecular weight of 564.51 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111640775
Molecular FormulaC26H37IN4O2
Molecular Weight564.51 g/mol
Exact Mass564.20
IUPAC Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1ccc(C(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C26H36N4O2.HI/c1-20(22-11-13-24(32-3)14-12-22)15-16-28-26(27-2)29-19-21-7-9-23(10-8-21)25(31)30-17-5-4-6-18-30;/h7-14,20H,4-6,15-19H2,1-3H3,(H2,27,28,29);1H
InChIKeyAPCJTLRBJZHPAB-UHFFFAOYSA-N
XLogP4.80
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111641357
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111678929
1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111640581
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641368
1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110953717
1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640574
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111231046
1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110918753
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471814
1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111238789
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393978
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111692892

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111640775) is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1ccc(C(=O)N2CCCCC2)cc1.I.
What is the InChIKey of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is APCJTLRBJZHPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2.HI/c1-20(22-11-13-24(32-3)14-12-22)15-16-28-26(27-2)29-19-21-7-9-23(10-8-21)25(31)30-17-5-4-6-18-30;/h7-14,20H,4-6,15-19H2,1-3H3,(H2,27,28,29);1H.
What are the key properties of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 564.51 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111640775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).