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

C24H33IN4O2 — CID 111250362

IUPAC1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1ccc(C(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C24H32N4O2.HI/c1-3-25-24(27-18-20-8-7-9-22(16-20)30-2)26-17-19-10-12-21(13-11-19)23(29)28-14-5-4-6-15-28;/h7-13,16H,3-6,14-15,17-18H2,1-2H3,(H2,25,26,27);1H
InChIKeyGUINKAZUJCNFRQ-UHFFFAOYSA-N
MW536.46 g/mol
LogP4.19
Rot. Bonds7

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

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111250362) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111250362
Molecular FormulaC24H33IN4O2
Molecular Weight536.46 g/mol
Exact Mass536.16
IUPAC Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1ccc(C(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C24H32N4O2.HI/c1-3-25-24(27-18-20-8-7-9-22(16-20)30-2)26-17-19-10-12-21(13-11-19)23(29)28-14-5-4-6-15-28;/h7-13,16H,3-6,14-15,17-18H2,1-2H3,(H2,25,26,27);1H
InChIKeyGUINKAZUJCNFRQ-UHFFFAOYSA-N
XLogP4.19
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 54.19
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

1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267793
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111250397
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
4-[[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873436
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111635426
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111678929
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111250858
1-ethyl-3-(2-phenylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111134128
1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249402
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183317
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111250240

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111250362) is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCc1ccc(C(=O)N2CCCCC2)cc1.I.
What is the InChIKey of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GUINKAZUJCNFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-3-25-24(27-18-20-8-7-9-22(16-20)30-2)26-17-19-10-12-21(13-11-19)23(29)28-14-5-4-6-15-28;/h7-13,16H,3-6,14-15,17-18H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111250362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).