1,2-bis(4-butoxyphenyl)guanidine;hydrobromide

C21H30BrN3O2 — CID 22675707

IUPAC1,2-bis(4-butoxyphenyl)guanidine;hydrobromide
SMILESBr.CCCCOc1ccc(/N=C(\N)Nc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C21H29N3O2.BrH/c1-3-5-15-25-19-11-7-17(8-12-19)23-21(22)24-18-9-13-20(14-10-18)26-16-6-4-2;/h7-14H,3-6,15-16H2,1-2H3,(H3,22,23,24);1H
InChIKeyGVEYCCDMEWLFHC-UHFFFAOYSA-N
MW436.39 g/mol
LogP5.68
Rot. Bonds10

About 1,2-bis(4-butoxyphenyl)guanidine;hydrobromide

1,2-bis(4-butoxyphenyl)guanidine;hydrobromide (PubChem CID 22675707) has the molecular formula C21H30BrN3O2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1,2-bis(4-butoxyphenyl)guanidine;hydrobromide.

Molecular Properties

Compound Name1,2-bis(4-butoxyphenyl)guanidine;hydrobromide
PubChem CID22675707
Molecular FormulaC21H30BrN3O2
Molecular Weight436.39 g/mol
Exact Mass435.15
IUPAC Name1,2-bis(4-butoxyphenyl)guanidine;hydrobromide
SMILESBr.CCCCOc1ccc(/N=C(\N)Nc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C21H29N3O2.BrH/c1-3-5-15-25-19-11-7-17(8-12-19)23-21(22)24-18-9-13-20(14-10-18)26-16-6-4-2;/h7-14H,3-6,15-16H2,1-2H3,(H3,22,23,24);1H
InChIKeyGVEYCCDMEWLFHC-UHFFFAOYSA-N
XLogP5.68
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide
CID 22675673
N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride
CID 45261693
N-[4-[[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126491954
2-(4-methylquinazolin-2-yl)-1-(4-pentoxyphenyl)guanidine
CID 58638853
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
N-(4-butoxyphenyl)-1-(4-ethylphenyl)ethanimine
CID 91741362
(propan-2-ylideneamino) N-(4-nonoxyphenyl)carbamate
CID 20872821
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate
CID 3884549
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
N-(4-butoxyphenyl)butanamide
CID 4939679
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
1-(4-ethoxyphenyl)-2-propylguanidine;hydrochloride
CID 90644750

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-butoxyphenyl)guanidine;hydrobromide?
The IUPAC name of 1,2-bis(4-butoxyphenyl)guanidine;hydrobromide (CID 22675707) is 1,2-bis(4-butoxyphenyl)guanidine;hydrobromide.
What is the SMILES notation for 1,2-bis(4-butoxyphenyl)guanidine;hydrobromide?
The canonical SMILES for 1,2-bis(4-butoxyphenyl)guanidine;hydrobromide is Br.CCCCOc1ccc(/N=C(\N)Nc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 1,2-bis(4-butoxyphenyl)guanidine;hydrobromide?
The InChIKey is GVEYCCDMEWLFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.BrH/c1-3-5-15-25-19-11-7-17(8-12-19)23-21(22)24-18-9-13-20(14-10-18)26-16-6-4-2;/h7-14H,3-6,15-16H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 1,2-bis(4-butoxyphenyl)guanidine;hydrobromide?
1,2-bis(4-butoxyphenyl)guanidine;hydrobromide has a molecular weight of 436.39 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-butoxyphenyl)guanidine;hydrobromide is sourced from PubChem (CID 22675707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).