N-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide

C22H27N3O5 — CID 59185876

IUPACN-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide
SMILESCOc1ccc(/C=N/NC(=O)C(OC)c2ccc(N3CCOCC3)cc2)cc1CO
InChIInChI=1S/C22H27N3O5/c1-28-20-8-3-16(13-18(20)15-26)14-23-24-22(27)21(29-2)17-4-6-19(7-5-17)25-9-11-30-12-10-25/h3-8,13-14,21,26H,9-12,15H2,1-2H3,(H,24,27)/b23-14+
InChIKeyHBQOMIATPZKJQT-OEAKJJBVSA-N
MW413.47 g/mol
LogP1.86
Rot. Bonds8

About N-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide

N-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 59185876) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide
PubChem CID59185876
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC NameN-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide
SMILESCOc1ccc(/C=N/NC(=O)C(OC)c2ccc(N3CCOCC3)cc2)cc1CO
InChIInChI=1S/C22H27N3O5/c1-28-20-8-3-16(13-18(20)15-26)14-23-24-22(27)21(29-2)17-4-6-19(7-5-17)25-9-11-30-12-10-25/h3-8,13-14,21,26H,9-12,15H2,1-2H3,(H,24,27)/b23-14+
InChIKeyHBQOMIATPZKJQT-OEAKJJBVSA-N
XLogP1.86
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide
CID 59185901
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide
CID 72537601
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 68551605
(2R)-2-methoxy-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 1104562
2-(2-methoxyphenoxy)-N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]acetamide
CID 7965556
N-[(E)-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-2-phenylacetamide
CID 171985779
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-naphthalen-2-ylacetamide
CID 59185962
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68553144
2-methoxy-2-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 17389304
[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]urea
CID 168532539
ethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate
CID 4186920
1,3-bis[(E)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 6905503

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of N-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide (CID 59185876) is N-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for N-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for N-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide is COc1ccc(/C=N/NC(=O)C(OC)c2ccc(N3CCOCC3)cc2)cc1CO.
What is the InChIKey of N-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is HBQOMIATPZKJQT-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-28-20-8-3-16(13-18(20)15-26)14-23-24-22(27)21(29-2)17-4-6-19(7-5-17)25-9-11-30-12-10-25/h3-8,13-14,21,26H,9-12,15H2,1-2H3,(H,24,27)/b23-14+.
What are the key properties of N-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide?
N-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 413.47 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 59185876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).