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

C17H18ClN5O3 — CID 168601995

IUPAC2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
SMILESCOc1cc(/N=C(\N)N=C(N)N)c(C(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H18ClN5O3/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)
InChIKeyHLFXWWZYUXXIRD-UHFFFAOYSA-N
MW375.82 g/mol
LogP1.81
Rot. Bonds5

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

2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168601995) has the molecular formula C17H18ClN5O3 and a molecular weight of 375.82 g/mol. Its IUPAC name is 2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
PubChem CID168601995
Molecular FormulaC17H18ClN5O3
Molecular Weight375.82 g/mol
Exact Mass375.11
IUPAC Name2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
SMILESCOc1cc(/N=C(\N)N=C(N)N)c(C(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H18ClN5O3/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)
InChIKeyHLFXWWZYUXXIRD-UHFFFAOYSA-N
XLogP1.81
TPSA138.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 51.81
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-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
CID 168602205
2-(2-benzoyl-5-chlorophenyl)-1-(diaminomethylidene)guanidine
CID 168601925
1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine
CID 168604047
1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine
CID 168605457
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid
CID 168605986
(5-chloro-2-fluorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 43338818
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate
CID 168603554
1-(diaminomethylidene)-2-(2,5-dimethoxyphenyl)guanidine
CID 2968809
2-(2-benzoyl-4-fluorophenyl)-1-(diaminomethylidene)guanidine
CID 168601860
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate
CID 168604107
(2-bromo-4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 107987119
(5-bromo-4-fluoro-2-methoxyphenyl)-(4-chlorophenyl)methanone
CID 103394161

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine (CID 168601995) is 2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine is COc1cc(/N=C(\N)N=C(N)N)c(C(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is HLFXWWZYUXXIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3/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-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine?
2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 375.82 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168601995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).