2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine

C24H35N5O2 — CID 111805960

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCN2CCN(c3cccc(C)c3C)CC2)cc1OC
InChIInChI=1S/C24H35N5O2/c1-18-6-5-7-21(19(18)2)29-14-12-28(13-15-29)11-10-26-24(25)27-17-20-8-9-22(30-3)23(16-20)31-4/h5-9,16H,10-15,17H2,1-4H3,(H3,25,26,27)
InChIKeyNZYIMUWNYQBRTG-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.55
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine (PubChem CID 111805960) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine
PubChem CID111805960
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCN2CCN(c3cccc(C)c3C)CC2)cc1OC
InChIInChI=1S/C24H35N5O2/c1-18-6-5-7-21(19(18)2)29-14-12-28(13-15-29)11-10-26-24(25)27-17-20-8-9-22(30-3)23(16-20)31-4/h5-9,16H,10-15,17H2,1-4H3,(H3,25,26,27)
InChIKeyNZYIMUWNYQBRTG-UHFFFAOYSA-N
XLogP2.55
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.55
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'}

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Related Compounds

1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine
CID 111805956
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111805935
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111071061
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 18078469
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111055532
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide
CID 111752515
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792
N-[(3,4-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 9155543
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108891424
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111057632
1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(2,3-dimethylphenyl)piperazine
CID 2846456
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine (CID 111805960) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine is COc1ccc(C/N=C(\N)NCCN2CCN(c3cccc(C)c3C)CC2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine?
The InChIKey is NZYIMUWNYQBRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-18-6-5-7-21(19(18)2)29-14-12-28(13-15-29)11-10-26-24(25)27-17-20-8-9-22(30-3)23(16-20)31-4/h5-9,16H,10-15,17H2,1-4H3,(H3,25,26,27).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine has a molecular weight of 425.58 g/mol, XLogP of 2.55, 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-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine is sourced from PubChem (CID 111805960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).