2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine

C17H18BrN5O3 — CID 168602205

IUPAC2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
SMILESCOc1cc(/N=C(\N)N=C(N)N)c(C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H18BrN5O3/c1-25-13-7-11(15(24)9-3-5-10(18)6-4-9)12(8-14(13)26-2)22-17(21)23-16(19)20/h3-8H,1-2H3,(H6,19,20,21,22,23)
InChIKeyCEXUPVGYJXIQKQ-UHFFFAOYSA-N
MW420.27 g/mol
LogP1.92
Rot. Bonds5

About 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine

2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168602205) has the molecular formula C17H18BrN5O3 and a molecular weight of 420.27 g/mol. Its IUPAC name is 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
PubChem CID168602205
Molecular FormulaC17H18BrN5O3
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Name2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
SMILESCOc1cc(/N=C(\N)N=C(N)N)c(C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H18BrN5O3/c1-25-13-7-11(15(24)9-3-5-10(18)6-4-9)12(8-14(13)26-2)22-17(21)23-16(19)20/h3-8H,1-2H3,(H6,19,20,21,22,23)
InChIKeyCEXUPVGYJXIQKQ-UHFFFAOYSA-N
XLogP1.92
TPSA138.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 51.92
H-Bond Donors ≤ 53
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

2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
CID 168601995
2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid
CID 10833560
1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine
CID 168604047
2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168603340
1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine
CID 168605457
N-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]formamide
CID 168650887
(2,5-dibromophenyl)-(3,4-dimethoxyphenyl)methanone
CID 114368506
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate
CID 168603554
4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid
CID 139945454
4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 168605903
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate
CID 168604107
2-(2-benzoyl-5-chlorophenyl)-1-(diaminomethylidene)guanidine
CID 168601925

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine (CID 168602205) is 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine is COc1cc(/N=C(\N)N=C(N)N)c(C(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is CEXUPVGYJXIQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O3/c1-25-13-7-11(15(24)9-3-5-10(18)6-4-9)12(8-14(13)26-2)22-17(21)23-16(19)20/h3-8H,1-2H3,(H6,19,20,21,22,23).
What are the key properties of 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine?
2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 420.27 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168602205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).