2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine

C19H25N7 — CID 168604933

IUPAC2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H25N7/c20-18(21)24-19(22)23-16-6-8-17(9-7-16)26-12-10-25(11-13-26)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H6,20,21,22,23,24)
InChIKeyIEJUBKOSXLRVLM-UHFFFAOYSA-N
MW351.46 g/mol
LogP1.23
Rot. Bonds4

About 2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine

2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168604933) has the molecular formula C19H25N7 and a molecular weight of 351.46 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168604933
Molecular FormulaC19H25N7
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC Name2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H25N7/c20-18(21)24-19(22)23-16-6-8-17(9-7-16)26-12-10-25(11-13-26)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H6,20,21,22,23,24)
InChIKeyIEJUBKOSXLRVLM-UHFFFAOYSA-N
XLogP1.23
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 51.23
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

1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine
CID 168601488
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160651
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
N-[4-[C-[4-(benzhydrylideneamino)phenyl]-N-[4-[[4,8,11-tris[[4-[bis[4-(benzhydrylideneamino)phenyl]methylideneamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]carbonimidoyl]phenyl]-1,1-diphenylmethanimine
CID 101258821
1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone
CID 58566079
2-[4-(morpholin-4-ylmethyl)phenyl]guanidine
CID 68861466
2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168519018
4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
2-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168604135

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine (CID 168604933) is 2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is IEJUBKOSXLRVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7/c20-18(21)24-19(22)23-16-6-8-17(9-7-16)26-12-10-25(11-13-26)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H6,20,21,22,23,24).
What are the key properties of 2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 351.46 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168604933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).