1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine

C17H19N5O3 — CID 168605457

IUPAC1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine
SMILESCOc1ccc(C(=O)c2cccc(/N=C(\N)N=C(N)N)c2)cc1OC
InChIInChI=1S/C17H19N5O3/c1-24-13-7-6-11(9-14(13)25-2)15(23)10-4-3-5-12(8-10)21-17(20)22-16(18)19/h3-9H,1-2H3,(H6,18,19,20,21,22)
InChIKeyFGXPNYFBQTYCTH-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.15
Rot. Bonds5

About 1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine

1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine (PubChem CID 168605457) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine
PubChem CID168605457
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine
SMILESCOc1ccc(C(=O)c2cccc(/N=C(\N)N=C(N)N)c2)cc1OC
InChIInChI=1S/C17H19N5O3/c1-24-13-7-6-11(9-14(13)25-2)15(23)10-4-3-5-12(8-10)21-17(20)22-16(18)19/h3-9H,1-2H3,(H6,18,19,20,21,22)
InChIKeyFGXPNYFBQTYCTH-UHFFFAOYSA-N
XLogP1.15
TPSA138.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.15
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-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine
CID 90644413
2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
CID 168601995
2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
CID 168602205
1-(diaminomethylidene)-2-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]guanidine
CID 168604379
3-(3,4-dimethoxybenzoyl)-2-methoxybenzaldehyde
CID 140507897
(3,5-dibromophenyl)-(3,4-dimethoxyphenyl)methanone
CID 107976718
3-(1-aminoethylideneamino)benzoic acid
CID 10775025
N'-(3,4-dimethoxyphenyl)benzenecarboximidamide
CID 24834403
3-[[amino-(diaminomethylideneamino)methylidene]amino]-N-(2-phenylethyl)benzamide
CID 168602932
(3,4-dimethoxyphenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 14297404
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate
CID 168603554
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine (CID 168605457) is 1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine is COc1ccc(C(=O)c2cccc(/N=C(\N)N=C(N)N)c2)cc1OC.
What is the InChIKey of 1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine?
The InChIKey is FGXPNYFBQTYCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-24-13-7-6-11(9-14(13)25-2)15(23)10-4-3-5-12(8-10)21-17(20)22-16(18)19/h3-9H,1-2H3,(H6,18,19,20,21,22).
What are the key properties of 1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine?
1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine has a molecular weight of 341.37 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine is sourced from PubChem (CID 168605457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).