3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride

C22H26ClN5O — CID 53308168

IUPAC3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride
SMILESCOc1ccc(C/N=C(/N=C(N)N)N(C)Cc2cccc3ccccc23)cc1.Cl
InChIInChI=1S/C22H25N5O.ClH/c1-27(15-18-8-5-7-17-6-3-4-9-20(17)18)22(26-21(23)24)25-14-16-10-12-19(28-2)13-11-16;/h3-13H,14-15H2,1-2H3,(H4,23,24,25,26);1H
InChIKeyULCIDZBXCTYYFW-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.53
Rot. Bonds5

About 3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride

3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride (PubChem CID 53308168) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride.

Molecular Properties

Compound Name3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride
PubChem CID53308168
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride
SMILESCOc1ccc(C/N=C(/N=C(N)N)N(C)Cc2cccc3ccccc23)cc1.Cl
InChIInChI=1S/C22H25N5O.ClH/c1-27(15-18-8-5-7-17-6-3-4-9-20(17)18)22(26-21(23)24)25-14-16-10-12-19(28-2)13-11-16;/h3-13H,14-15H2,1-2H3,(H4,23,24,25,26);1H
InChIKeyULCIDZBXCTYYFW-UHFFFAOYSA-N
XLogP3.53
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-methoxyphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)propan-2-amine
CID 2845235
3-[(3-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)urea
CID 86999385
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 18111559
1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride
CID 53307927
N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 51163773
N-methyl-N-(naphthalen-1-ylmethyl)carbamoyl bromide
CID 115193849
2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride
CID 12504699
2-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111287306
1-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 110029396
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111034023
3-(4-methoxyphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-en-1-amine
CID 54202558
N'-[(4-methoxyphenyl)methyl]prop-2-enimidamide
CID 166085735

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride?
The IUPAC name of 3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride (CID 53308168) is 3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride.
What is the SMILES notation for 3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride?
The canonical SMILES for 3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride is COc1ccc(C/N=C(/N=C(N)N)N(C)Cc2cccc3ccccc23)cc1.Cl.
What is the InChIKey of 3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride?
The InChIKey is ULCIDZBXCTYYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O.ClH/c1-27(15-18-8-5-7-17-6-3-4-9-20(17)18)22(26-21(23)24)25-14-16-10-12-19(28-2)13-11-16;/h3-13H,14-15H2,1-2H3,(H4,23,24,25,26);1H.
What are the key properties of 3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride?
3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride has a molecular weight of 411.94 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)guanidine;hydrochloride is sourced from PubChem (CID 53308168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).