2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine

C14H22ClN7 — CID 168604135

IUPAC2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine
SMILESCCN1CCN(c2ccc(/N=C(\N)N=C(N)N)cc2Cl)CC1
InChIInChI=1S/C14H22ClN7/c1-2-21-5-7-22(8-6-21)12-4-3-10(9-11(12)15)19-14(18)20-13(16)17/h3-4,9H,2,5-8H2,1H3,(H6,16,17,18,19,20)
InChIKeyBSZRMJAQSXXZHK-UHFFFAOYSA-N
MW323.83 g/mol
LogP0.70
Rot. Bonds3

About 2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine

2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168604135) has the molecular formula C14H22ClN7 and a molecular weight of 323.83 g/mol. Its IUPAC name is 2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168604135
Molecular FormulaC14H22ClN7
Molecular Weight323.83 g/mol
Exact Mass323.16
IUPAC Name2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine
SMILESCCN1CCN(c2ccc(/N=C(\N)N=C(N)N)cc2Cl)CC1
InChIInChI=1S/C14H22ClN7/c1-2-21-5-7-22(8-6-21)12-4-3-10(9-11(12)15)19-14(18)20-13(16)17/h3-4,9H,2,5-8H2,1H3,(H6,16,17,18,19,20)
InChIKeyBSZRMJAQSXXZHK-UHFFFAOYSA-N
XLogP0.70
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine
CID 168603557
2-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168602298
2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605218
1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine
CID 107079595
2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168604933
3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 63087443
2-chloro-6-(4-ethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76945319
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111107704
bis(2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine);cyclohexane
CID 70021727
1-(diaminomethylidene)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]guanidine
CID 168606003
1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine
CID 168605115
1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid
CID 50938838

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine (CID 168604135) is 2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine is CCN1CCN(c2ccc(/N=C(\N)N=C(N)N)cc2Cl)CC1.
What is the InChIKey of 2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is BSZRMJAQSXXZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN7/c1-2-21-5-7-22(8-6-21)12-4-3-10(9-11(12)15)19-14(18)20-13(16)17/h3-4,9H,2,5-8H2,1H3,(H6,16,17,18,19,20).
What are the key properties of 2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 323.83 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168604135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).