N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide

C27H37N5O3 — CID 164890413

IUPACN-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1cc(C=NNC(=O)CN2CCN(c3ccccc3)CC2)cc(CN2CCCC(C)C2)c1O
InChIInChI=1S/C27H37N5O3/c1-21-7-6-10-31(18-21)19-23-15-22(16-25(35-2)27(23)34)17-28-29-26(33)20-30-11-13-32(14-12-30)24-8-4-3-5-9-24/h3-5,8-9,15-17,21,34H,6-7,10-14,18-20H2,1-2H3,(H,29,33)
InChIKeyRZUNYZIUVBUVLR-UHFFFAOYSA-N
MW479.63 g/mol
LogP2.90
Rot. Bonds8

About N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide

N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide (PubChem CID 164890413) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide
PubChem CID164890413
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC NameN-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1cc(C=NNC(=O)CN2CCN(c3ccccc3)CC2)cc(CN2CCCC(C)C2)c1O
InChIInChI=1S/C27H37N5O3/c1-21-7-6-10-31(18-21)19-23-15-22(16-25(35-2)27(23)34)17-28-29-26(33)20-30-11-13-32(14-12-30)24-8-4-3-5-9-24/h3-5,8-9,15-17,21,34H,6-7,10-14,18-20H2,1-2H3,(H,29,33)
InChIKeyRZUNYZIUVBUVLR-UHFFFAOYSA-N
XLogP2.90
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide
CID 164890408
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3250628
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 135538879
2-(4-benzylpiperazin-1-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3846849
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6159492
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 135956316
[[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532134
N-[(E)-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-2-phenylacetamide
CID 171985779
[2,6-dimethoxy-4-[(Z)-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 6008456
N-[(2-methoxyphenyl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 8903458
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 124578511
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6866404

Frequently Asked Questions

What is the IUPAC name of N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide?
The IUPAC name of N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide (CID 164890413) is N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide is COc1cc(C=NNC(=O)CN2CCN(c3ccccc3)CC2)cc(CN2CCCC(C)C2)c1O.
What is the InChIKey of N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide?
The InChIKey is RZUNYZIUVBUVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-21-7-6-10-31(18-21)19-23-15-22(16-25(35-2)27(23)34)17-28-29-26(33)20-30-11-13-32(14-12-30)24-8-4-3-5-9-24/h3-5,8-9,15-17,21,34H,6-7,10-14,18-20H2,1-2H3,(H,29,33).
What are the key properties of N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide?
N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide has a molecular weight of 479.63 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide is sourced from PubChem (CID 164890413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).