N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide

C24H30N4O3 — CID 135873631

IUPACN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccc(OC)cc3)CC2)c1O
InChIInChI=1S/C24H30N4O3/c1-3-5-20-6-4-7-21(24(20)30)16-25-26-23(29)18-28-14-12-27(13-15-28)17-19-8-10-22(31-2)11-9-19/h3-4,6-11,16,30H,1,5,12-15,17-18H2,2H3,(H,26,29)/b25-16+
InChIKeyUKXPVXYOJASRAQ-PCLIKHOPSA-N
MW422.53 g/mol
LogP2.40
Rot. Bonds9

About N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide

N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 135873631) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID135873631
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccc(OC)cc3)CC2)c1O
InChIInChI=1S/C24H30N4O3/c1-3-5-20-6-4-7-21(24(20)30)16-25-26-23(29)18-28-14-12-27(13-15-28)17-19-8-10-22(31-2)11-9-19/h3-4,6-11,16,30H,1,5,12-15,17-18H2,2H3,(H,26,29)/b25-16+
InChIKeyUKXPVXYOJASRAQ-PCLIKHOPSA-N
XLogP2.40
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide (CID 135873631) is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide is C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccc(OC)cc3)CC2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is UKXPVXYOJASRAQ-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-3-5-20-6-4-7-21(24(20)30)16-25-26-23(29)18-28-14-12-27(13-15-28)17-19-8-10-22(31-2)11-9-19/h3-4,6-11,16,30H,1,5,12-15,17-18H2,2H3,(H,26,29)/b25-16+.
What are the key properties of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 422.53 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 135873631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).