4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride

C23H29Cl3N4O — CID 23315122

IUPAC4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride
SMILESCOc1cc(CN)ccc1CCc1ccc(/C(N)=N/Cc2ccccn2)cc1.Cl.Cl.Cl
InChIInChI=1S/C23H26N4O.3ClH/c1-28-22-14-18(15-24)8-10-19(22)9-5-17-6-11-20(12-7-17)23(25)27-16-21-4-2-3-13-26-21;;;/h2-4,6-8,10-14H,5,9,15-16,24H2,1H3,(H2,25,27);3*1H
InChIKeyZWKURZVIFGZGJP-UHFFFAOYSA-N
MW483.87 g/mol
LogP4.51
Rot. Bonds8

About 4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride

4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride (PubChem CID 23315122) has the molecular formula C23H29Cl3N4O and a molecular weight of 483.87 g/mol. Its IUPAC name is 4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride.

Molecular Properties

Compound Name4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride
PubChem CID23315122
Molecular FormulaC23H29Cl3N4O
Molecular Weight483.87 g/mol
Exact Mass482.14
IUPAC Name4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride
SMILESCOc1cc(CN)ccc1CCc1ccc(/C(N)=N/Cc2ccccn2)cc1.Cl.Cl.Cl
InChIInChI=1S/C23H26N4O.3ClH/c1-28-22-14-18(15-24)8-10-19(22)9-5-17-6-11-20(12-7-17)23(25)27-16-21-4-2-3-13-26-21;;;/h2-4,6-8,10-14H,5,9,15-16,24H2,1H3,(H2,25,27);3*1H
InChIKeyZWKURZVIFGZGJP-UHFFFAOYSA-N
XLogP4.51
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N,N'-dimethylbenzenecarboximidamide
CID 23314675
2-[2-[4-[2-methoxy-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]ethyl]pyridine
CID 46735356
N'-(pyridin-2-ylmethyl)pyridine-2-carboximidamide
CID 528154
4-[2-[4-(aminomethyl)phenyl]ethyl]-N'-(2-methoxyethyl)benzenecarboximidamide;dihydrochloride
CID 23315119
3-methoxy-4-(pyridin-2-ylmethyl)benzoic acid
CID 177288276
4-[2-[4-(aminomethyl)phenyl]ethyl]-N'-(2-phenylethyl)benzenecarboximidamide;dihydrochloride
CID 3063603
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111032714
(4-methoxy-3-pyridin-2-ylphenyl)methanamine
CID 82508814
[4-methoxy-3-(3-phenylpropoxy)phenyl]methanamine
CID 22685843
1,4-dimethoxy-2,5-bis(2-phenylethyl)benzene
CID 102449129
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111088393
[4-methoxy-3-[2-(2-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 20992369

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride?
The IUPAC name of 4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride (CID 23315122) is 4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride.
What is the SMILES notation for 4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride?
The canonical SMILES for 4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride is COc1cc(CN)ccc1CCc1ccc(/C(N)=N/Cc2ccccn2)cc1.Cl.Cl.Cl.
What is the InChIKey of 4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride?
The InChIKey is ZWKURZVIFGZGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O.3ClH/c1-28-22-14-18(15-24)8-10-19(22)9-5-17-6-11-20(12-7-17)23(25)27-16-21-4-2-3-13-26-21;;;/h2-4,6-8,10-14H,5,9,15-16,24H2,1H3,(H2,25,27);3*1H.
What are the key properties of 4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride?
4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride has a molecular weight of 483.87 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(aminomethyl)-2-methoxyphenyl]ethyl]-N'-(pyridin-2-ylmethyl)benzenecarboximidamide;trihydrochloride is sourced from PubChem (CID 23315122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).