2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride

C23H26ClN3O3 — CID 10827

IUPAC2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride
SMILESCCOc1ccc(N=C(Nc2ccc(OC)cc2)Nc2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C23H25N3O3.ClH/c1-4-29-22-15-9-19(10-16-22)26-23(24-17-5-11-20(27-2)12-6-17)25-18-7-13-21(28-3)14-8-18;/h5-16H,4H2,1-3H3,(H2,24,25,26);1H
InChIKeyZQWBGSZBBGYKNV-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.74
Rot. Bonds7

About 2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride

2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride (PubChem CID 10827) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride
PubChem CID10827
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride
SMILESCCOc1ccc(N=C(Nc2ccc(OC)cc2)Nc2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C23H25N3O3.ClH/c1-4-29-22-15-9-19(10-16-22)26-23(24-17-5-11-20(27-2)12-6-17)25-18-7-13-21(28-3)14-8-18;/h5-16H,4H2,1-3H3,(H2,24,25,26);1H
InChIKeyZQWBGSZBBGYKNV-UHFFFAOYSA-N
XLogP5.74
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.74
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

1,2,3-tris(4-methoxyphenyl)guanidine
CID 12737122
4-methoxy-N'-(4-methoxyphenyl)-N-phenylbenzenecarboximidamide;hydrochloride
CID 72949778
N-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-2,4-dioxobutanamide
CID 126458118
1-amino-3-(4-ethoxyphenyl)-2-ethylguanidine
CID 116511523
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 2917325
1-(4-ethoxyphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 5174149
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133149
N-[3-(4-ethoxyanilino)-3-oxopropyl]-4-methoxybenzamide
CID 46755855
3-[(4-ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 1228510
(2R)-N-(4-ethoxyphenyl)-2-(4-methoxyphenoxy)butanamide
CID 42082583
1,2-bis(4-butoxyphenyl)guanidine;hydrobromide
CID 22675707
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride?
The IUPAC name of 2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride (CID 10827) is 2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride?
The canonical SMILES for 2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride is CCOc1ccc(N=C(Nc2ccc(OC)cc2)Nc2ccc(OC)cc2)cc1.Cl.
What is the InChIKey of 2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride?
The InChIKey is ZQWBGSZBBGYKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3.ClH/c1-4-29-22-15-9-19(10-16-22)26-23(24-17-5-11-20(27-2)12-6-17)25-18-7-13-21(28-3)14-8-18;/h5-16H,4H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride?
2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride has a molecular weight of 427.93 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride is sourced from PubChem (CID 10827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).