(1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine

C24H32N6O — CID 142562064

IUPAC(1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
SMILESCC(C)=C(C#N)/C=C(C)/C(C)=N/C(N)=N/c1ccc(N2CCN(C3COC3)CC2)cc1
InChIInChI=1S/C24H32N6O/c1-17(2)20(14-25)13-18(3)19(4)27-24(26)28-21-5-7-22(8-6-21)29-9-11-30(12-10-29)23-15-31-16-23/h5-8,13,23H,9-12,15-16H2,1-4H3,(H2,26,28)/b18-13+,27-19+
InChIKeyYMRBPAJDBVAAJQ-VSEUVJPWSA-N
MW420.56 g/mol
LogP3.42
Rot. Bonds5

About (1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine

(1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine (PubChem CID 142562064) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is (1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine.

Molecular Properties

Compound Name(1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
PubChem CID142562064
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name(1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
SMILESCC(C)=C(C#N)/C=C(C)/C(C)=N/C(N)=N/c1ccc(N2CCN(C3COC3)CC2)cc1
InChIInChI=1S/C24H32N6O/c1-17(2)20(14-25)13-18(3)19(4)27-24(26)28-21-5-7-22(8-6-21)29-9-11-30(12-10-29)23-15-31-16-23/h5-8,13,23H,9-12,15-16H2,1-4H3,(H2,26,28)/b18-13+,27-19+
InChIKeyYMRBPAJDBVAAJQ-VSEUVJPWSA-N
XLogP3.42
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen
CID 142561903
1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine
CID 168601488
(1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine
CID 142562032
3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine
CID 145052816
(E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
CID 178181708
acetylene;ethane;5-[4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-amine
CID 145054361
1-(diaminomethylidene)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]guanidine
CID 168606003
4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile
CID 118744571
6-bromo-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 142798303
2-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168604933
2-methyl-N'-(4-piperidin-1-ylphenyl)propanimidamide
CID 63180778
sodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate
CID 68702571

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
The IUPAC name of (1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine (CID 142562064) is (1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine.
What is the SMILES notation for (1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
The canonical SMILES for (1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine is CC(C)=C(C#N)/C=C(C)/C(C)=N/C(N)=N/c1ccc(N2CCN(C3COC3)CC2)cc1.
What is the InChIKey of (1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
The InChIKey is YMRBPAJDBVAAJQ-VSEUVJPWSA-N. The full InChI is InChI=1S/C24H32N6O/c1-17(2)20(14-25)13-18(3)19(4)27-24(26)28-21-5-7-22(8-6-21)29-9-11-30(12-10-29)23-15-31-16-23/h5-8,13,23H,9-12,15-16H2,1-4H3,(H2,26,28)/b18-13+,27-19+.
What are the key properties of (1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
(1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine has a molecular weight of 420.56 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine is sourced from PubChem (CID 142562064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).