2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C22H28IN5O4 — CID 111048695

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)cc1OC.I
InChIInChI=1S/C22H27N5O4.HI/c1-30-18-8-5-16(11-19(18)31-2)13-26-22(23)25-12-15-3-6-17(7-4-15)21(29)27-10-9-24-20(28)14-27;/h3-8,11H,9-10,12-14H2,1-2H3,(H,24,28)(H3,23,25,26);1H
InChIKeyKOVOCGUQBMPNKY-UHFFFAOYSA-N
MW553.40 g/mol
LogP1.50
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111048695) has the molecular formula C22H28IN5O4 and a molecular weight of 553.40 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111048695
Molecular FormulaC22H28IN5O4
Molecular Weight553.40 g/mol
Exact Mass553.12
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)cc1OC.I
InChIInChI=1S/C22H27N5O4.HI/c1-30-18-8-5-16(11-19(18)31-2)13-26-22(23)25-12-15-3-6-17(7-4-15)21(29)27-10-9-24-20(28)14-27;/h3-8,11H,9-10,12-14H2,1-2H3,(H,24,28)(H3,23,25,26);1H
InChIKeyKOVOCGUQBMPNKY-UHFFFAOYSA-N
XLogP1.50
TPSA118.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.40
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111048641
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111879352
(2R)-2-amino-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 119283789
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
4-(3-ethoxy-4-methoxybenzoyl)piperazin-2-one
CID 31095647
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111854252
1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111048691
ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164689
(2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide
CID 119283797
1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 110952096
1-ethyl-3-(3-methoxypropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110973146
3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119143589

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111048695) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KOVOCGUQBMPNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4.HI/c1-30-18-8-5-16(11-19(18)31-2)13-26-22(23)25-12-15-3-6-17(7-4-15)21(29)27-10-9-24-20(28)14-27;/h3-8,11H,9-10,12-14H2,1-2H3,(H,24,28)(H3,23,25,26);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 553.40 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111048695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).