(1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen

C19H29N5O — CID 142561903

IUPAC(1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen
SMILESCC(C)=C/C=N/C(N)=N/c1ccc(N2CCN(C3COC3)CC2)cc1.[H][H]
InChIInChI=1S/C19H27N5O.H2/c1-15(2)7-8-21-19(20)22-16-3-5-17(6-4-16)23-9-11-24(12-10-23)18-13-25-14-18;/h3-8,18H,9-14H2,1-2H3,(H2,20,22);1H/b21-8+;
InChIKeyNDXRSCXUSLSTJF-LQGGPMKRSA-N
MW343.48 g/mol
LogP2.44
Rot. Bonds4

About (1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen

(1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen (PubChem CID 142561903) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is (1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen.

Molecular Properties

Compound Name(1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen
PubChem CID142561903
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name(1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen
SMILESCC(C)=C/C=N/C(N)=N/c1ccc(N2CCN(C3COC3)CC2)cc1.[H][H]
InChIInChI=1S/C19H27N5O.H2/c1-15(2)7-8-21-19(20)22-16-3-5-17(6-4-16)23-9-11-24(12-10-23)18-13-25-14-18;/h3-8,18H,9-14H2,1-2H3,(H2,20,22);1H/b21-8+;
InChIKeyNDXRSCXUSLSTJF-LQGGPMKRSA-N
XLogP2.44
TPSA66.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(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
(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
1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine
CID 168601488
acetylene;ethane;5-[4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-amine
CID 145054361
9-methyl-7-(4-morpholin-4-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171957295
(1E)-1-[(E)-but-2-enylidene]-2-[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]guanidine
CID 142562015
[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid
CID 175486235
(9aS)-8-(4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 171622300
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
1-(2-methylphenyl)-4-(oxetan-3-yl)piperazine
CID 138525322
2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid
CID 67269414
2-methyl-N'-(4-piperidin-1-ylphenyl)propanimidamide
CID 63180778

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen?
The IUPAC name of (1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen (CID 142561903) is (1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen.
What is the SMILES notation for (1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen?
The canonical SMILES for (1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen is CC(C)=C/C=N/C(N)=N/c1ccc(N2CCN(C3COC3)CC2)cc1.[H][H].
What is the InChIKey of (1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen?
The InChIKey is NDXRSCXUSLSTJF-LQGGPMKRSA-N. The full InChI is InChI=1S/C19H27N5O.H2/c1-15(2)7-8-21-19(20)22-16-3-5-17(6-4-16)23-9-11-24(12-10-23)18-13-25-14-18;/h3-8,18H,9-14H2,1-2H3,(H2,20,22);1H/b21-8+;.
What are the key properties of (1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen?
(1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen has a molecular weight of 343.48 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen is sourced from PubChem (CID 142561903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).