1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide

C28H42N10 — CID 134140456

IUPAC1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
SMILESCC(C)(C)c1ccc(/N=C(N)/N=C(\N)N2CCN(/C(N)=N/C(N)=N/c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C28H42N10/c1-27(2,3)19-7-11-21(12-8-19)33-23(29)35-25(31)37-15-17-38(18-16-37)26(32)36-24(30)34-22-13-9-20(10-14-22)28(4,5)6/h7-14H,15-18H2,1-6H3,(H4,29,31,33,35)(H4,30,32,34,36)
InChIKeyGKZFZZDAFYGRQR-UHFFFAOYSA-N
MW518.71 g/mol
LogP3.12
Rot. Bonds2

About 1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide

1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide (PubChem CID 134140456) has the molecular formula C28H42N10 and a molecular weight of 518.71 g/mol. Its IUPAC name is 1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide.

Molecular Properties

Compound Name1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
PubChem CID134140456
Molecular FormulaC28H42N10
Molecular Weight518.71 g/mol
Exact Mass518.36
IUPAC Name1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
SMILESCC(C)(C)c1ccc(/N=C(N)/N=C(\N)N2CCN(/C(N)=N/C(N)=N/c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C28H42N10/c1-27(2,3)19-7-11-21(12-8-19)33-23(29)35-25(31)37-15-17-38(18-16-37)26(32)36-24(30)34-22-13-9-20(10-14-22)28(4,5)6/h7-14H,15-18H2,1-6H3,(H4,29,31,33,35)(H4,30,32,34,36)
InChIKeyGKZFZZDAFYGRQR-UHFFFAOYSA-N
XLogP3.12
TPSA160.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.71
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

6-Phenyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine
CID 2794241
1-N',4-N'-bis[N'-(4-methylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
CID 6338183
1,3-Bis-(4-sec-butyl-phenyl)-tetrahydro-pyrimidin-2-ylideneamine; hydrobromide
CID 10433574
N-(3-Ethyl-phenyl)-4-phenyl-piperidine-1-carboxamidine
CID 10447949
1-N',4-N'-bis(N'-phenylcarbamimidoyl)piperazine-1,4-dicarboximidamide
CID 134151155
1,4-Piperazinedicarboxamidine, N,N''-bis(p-tolylamidino)-, dihydrochloride
CID 9578497
6,6-Dimethyl-1-(4-phenylphenyl)-1,3,5-triazine-2,4-diamine
CID 427304
1-[4-[2-[4-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]propan-2-yl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 13580768
1-[4-[3-[4-[4-[4-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-methylbutan-2-yl]piperazin-1-yl]-3-methylbutyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 45260165
1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
CID 172030581
N-(3'-fluoro-2-biphenylyl)-4-methylpiperazine-1-carboxamidine
CID 19089171
N'-(4-fluoro-2-phenylphenyl)-4-methylpiperazine-1-carboximidamide
CID 19089189

Frequently Asked Questions

What is the IUPAC name of 1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The IUPAC name of 1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide (CID 134140456) is 1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide.
What is the SMILES notation for 1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The canonical SMILES for 1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide is CC(C)(C)c1ccc(/N=C(N)/N=C(\N)N2CCN(/C(N)=N/C(N)=N/c3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of 1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The InChIKey is GKZFZZDAFYGRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N10/c1-27(2,3)19-7-11-21(12-8-19)33-23(29)35-25(31)37-15-17-38(18-16-37)26(32)36-24(30)34-22-13-9-20(10-14-22)28(4,5)6/h7-14H,15-18H2,1-6H3,(H4,29,31,33,35)(H4,30,32,34,36).
What are the key properties of 1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide has a molecular weight of 518.71 g/mol, XLogP of 3.12, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide is sourced from PubChem (CID 134140456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).