N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide

C24H30N4O3 — CID 136952974

IUPACN-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
SMILESCCCc1cccc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(C)cc3)CC2)c1O
InChIInChI=1S/C24H30N4O3/c1-3-5-19-6-4-7-21(23(19)30)16-25-26-22(29)17-27-12-14-28(15-13-27)24(31)20-10-8-18(2)9-11-20/h4,6-11,16,30H,3,5,12-15,17H2,1-2H3,(H,26,29)/b25-16+
InChIKeyCIDVNVMLEKNSCR-PCLIKHOPSA-N
MW422.53 g/mol
LogP2.56
Rot. Bonds7

About N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide

N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide (PubChem CID 136952974) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
PubChem CID136952974
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
SMILESCCCc1cccc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(C)cc3)CC2)c1O
InChIInChI=1S/C24H30N4O3/c1-3-5-19-6-4-7-21(23(19)30)16-25-26-22(29)17-27-12-14-28(15-13-27)24(31)20-10-8-18(2)9-11-20/h4,6-11,16,30H,3,5,12-15,17H2,1-2H3,(H,26,29)/b25-16+
InChIKeyCIDVNVMLEKNSCR-PCLIKHOPSA-N
XLogP2.56
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 137013193
2-(4-benzylpiperazin-1-yl)-N-[(Z)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 137013199
2-(4-benzoylpiperazin-1-yl)-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137013176
N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[1-[4-(trifluoromethyl)benzoyl]azocan-4-yl]acetamide
CID 172964232
2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137013171
2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide
CID 137379899
N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 136510235
N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide
CID 140681376
2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137084624
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6887474
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 137048744

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide (CID 136952974) is N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide is CCCc1cccc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(C)cc3)CC2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide?
The InChIKey is CIDVNVMLEKNSCR-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-3-5-19-6-4-7-21(23(19)30)16-25-26-22(29)17-27-12-14-28(15-13-27)24(31)20-10-8-18(2)9-11-20/h4,6-11,16,30H,3,5,12-15,17H2,1-2H3,(H,26,29)/b25-16+.
What are the key properties of N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide?
N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide has a molecular weight of 422.53 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 136952974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).