ethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide

C26H37N5O — CID 171638911

IUPACethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide
SMILESCC.[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CCN(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C24H31N5O.C2H6/c1-17(2)19-9-7-18(8-10-19)16-28-11-13-29(14-12-28)22(24(26)27)15-21(25)20-5-3-4-6-23(20)30;1-2/h3-10,15,17,25,30H,11-14,16H2,1-2H3,(H3,26,27);1-2H3/b22-15+,25-21-;
InChIKeyYCGDVVOCBORRMC-KDIUIIIASA-N
MW435.62 g/mol
LogP4.55
Rot. Bonds7

About ethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide

ethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide (PubChem CID 171638911) has the molecular formula C26H37N5O and a molecular weight of 435.62 g/mol. Its IUPAC name is ethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide.

Molecular Properties

Compound Nameethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide
PubChem CID171638911
Molecular FormulaC26H37N5O
Molecular Weight435.62 g/mol
Exact Mass435.30
IUPAC Nameethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide
SMILESCC.[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CCN(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C24H31N5O.C2H6/c1-17(2)19-9-7-18(8-10-19)16-28-11-13-29(14-12-28)22(24(26)27)15-21(25)20-5-3-4-6-23(20)30;1-2/h3-10,15,17,25,30H,11-14,16H2,1-2H3,(H3,26,27);1-2H3/b22-15+,25-21-;
InChIKeyYCGDVVOCBORRMC-KDIUIIIASA-N
XLogP4.55
TPSA100.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide
CID 155740776
2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]phenol
CID 27156309
4-[(4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 3043164
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
2,2-dimethyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110399044
2-methylpropyl 4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 171072925
2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide
CID 9109853
[3-methyl-1-oxo-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]butan-2-yl]urea
CID 51177681
1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 55183481
methyl 5-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate
CID 38770782
2-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43252940
(3,4-dimethoxyphenyl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9109670

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide?
The IUPAC name of ethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide (CID 171638911) is ethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide.
What is the SMILES notation for ethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide?
The canonical SMILES for ethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide is CC.[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CCN(Cc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of ethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide?
The InChIKey is YCGDVVOCBORRMC-KDIUIIIASA-N. The full InChI is InChI=1S/C24H31N5O.C2H6/c1-17(2)19-9-7-18(8-10-19)16-28-11-13-29(14-12-28)22(24(26)27)15-21(25)20-5-3-4-6-23(20)30;1-2/h3-10,15,17,25,30H,11-14,16H2,1-2H3,(H3,26,27);1-2H3/b22-15+,25-21-;.
What are the key properties of ethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide?
ethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide has a molecular weight of 435.62 g/mol, XLogP of 4.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide is sourced from PubChem (CID 171638911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).