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

C17H26ClN7O — CID 168603557

IUPAC2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine
SMILESCC(C)CC(=O)N1CCN(c2ccc(/N=C(\N)N=C(N)N)cc2Cl)CC1
InChIInChI=1S/C17H26ClN7O/c1-11(2)9-15(26)25-7-5-24(6-8-25)14-4-3-12(10-13(14)18)22-17(21)23-16(19)20/h3-4,10-11H,5-9H2,1-2H3,(H6,19,20,21,22,23)
InChIKeyWDMNCBHRDYNSNM-UHFFFAOYSA-N
MW379.90 g/mol
LogP1.25
Rot. Bonds4

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

2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168603557) has the molecular formula C17H26ClN7O and a molecular weight of 379.90 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168603557
Molecular FormulaC17H26ClN7O
Molecular Weight379.90 g/mol
Exact Mass379.19
IUPAC Name2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine
SMILESCC(C)CC(=O)N1CCN(c2ccc(/N=C(\N)N=C(N)N)cc2Cl)CC1
InChIInChI=1S/C17H26ClN7O/c1-11(2)9-15(26)25-7-5-24(6-8-25)14-4-3-12(10-13(14)18)22-17(21)23-16(19)20/h3-4,10-11H,5-9H2,1-2H3,(H6,19,20,21,22,23)
InChIKeyWDMNCBHRDYNSNM-UHFFFAOYSA-N
XLogP1.25
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 51.25
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-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168604135
2-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168602298
2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 17358214
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078672
N-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 25239469
1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 113080545
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358695
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide
CID 17050224
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17050152
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide
CID 17050437
5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17358577
2-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605218

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine (CID 168603557) is 2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine is CC(C)CC(=O)N1CCN(c2ccc(/N=C(\N)N=C(N)N)cc2Cl)CC1.
What is the InChIKey of 2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is WDMNCBHRDYNSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN7O/c1-11(2)9-15(26)25-7-5-24(6-8-25)14-4-3-12(10-13(14)18)22-17(21)23-16(19)20/h3-4,10-11H,5-9H2,1-2H3,(H6,19,20,21,22,23).
What are the key properties of 2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine?
2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 379.90 g/mol, XLogP of 1.25, 4 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-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168603557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).