2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide

C19H34IN5O2 — CID 111752515

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCN2CCC(N(C)C)CC2)cc1OC.I
InChIInChI=1S/C19H33N5O2.HI/c1-23(2)16-7-10-24(11-8-16)12-9-21-19(20)22-14-15-5-6-17(25-3)18(13-15)26-4;/h5-6,13,16H,7-12,14H2,1-4H3,(H3,20,21,22);1H
InChIKeyLQVXRDCTXOVVSD-UHFFFAOYSA-N
MW491.42 g/mol
LogP1.75
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide (PubChem CID 111752515) has the molecular formula C19H34IN5O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide
PubChem CID111752515
Molecular FormulaC19H34IN5O2
Molecular Weight491.42 g/mol
Exact Mass491.18
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCN2CCC(N(C)C)CC2)cc1OC.I
InChIInChI=1S/C19H33N5O2.HI/c1-23(2)16-7-10-24(11-8-16)12-9-21-19(20)22-14-15-5-6-17(25-3)18(13-15)26-4;/h5-6,13,16H,7-12,14H2,1-4H3,(H3,20,21,22);1H
InChIKeyLQVXRDCTXOVVSD-UHFFFAOYSA-N
XLogP1.75
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
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-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111071061
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111056792
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111055532
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine
CID 111805960
1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111096998
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111802064
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111057632
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111751943
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111030379

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide (CID 111752515) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCCN2CCC(N(C)C)CC2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide?
The InChIKey is LQVXRDCTXOVVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2.HI/c1-23(2)16-7-10-24(11-8-16)12-9-21-19(20)22-14-15-5-6-17(25-3)18(13-15)26-4;/h5-6,13,16H,7-12,14H2,1-4H3,(H3,20,21,22);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide has a molecular weight of 491.42 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111752515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).