trans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide

C31H33N3O5 — CID 135915941

IUPACtrans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)C2[C@@H](c3ccccc3)C(C(=O)N3CCOCC3)[C@@H]2c2ccccc2)ccc1O
InChIInChI=1S/C31H33N3O5/c1-2-39-25-19-21(13-14-24(25)35)20-32-33-30(36)28-26(22-9-5-3-6-10-22)29(27(28)23-11-7-4-8-12-23)31(37)34-15-17-38-18-16-34/h3-14,19-20,26-29,35H,2,15-18H2,1H3,(H,33,36)/b32-20-/t26-,27-,28?,29?/m1/s1
InChIKeyZBXXYEBCWYVYEU-SRGNYHRGSA-N
MW527.62 g/mol
LogP3.91
Rot. Bonds8

About trans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide

trans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide (PubChem CID 135915941) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is trans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide.

Molecular Properties

Compound Nametrans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide
PubChem CID135915941
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Nametrans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)C2[C@@H](c3ccccc3)C(C(=O)N3CCOCC3)[C@@H]2c2ccccc2)ccc1O
InChIInChI=1S/C31H33N3O5/c1-2-39-25-19-21(13-14-24(25)35)20-32-33-30(36)28-26(22-9-5-3-6-10-22)29(27(28)23-11-7-4-8-12-23)31(37)34-15-17-38-18-16-34/h3-14,19-20,26-29,35H,2,15-18H2,1H3,(H,33,36)/b32-20-/t26-,27-,28?,29?/m1/s1
InChIKeyZBXXYEBCWYVYEU-SRGNYHRGSA-N
XLogP3.91
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-[(4-methylphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide
CID 6618330
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
CID 3102347
(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 137107512
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-fluorobenzamide
CID 773930
N'-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(morpholine-4-carbonyl)phenyl]oxamide
CID 136690284
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 136844914
N-cycloheptyl-N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 4678168
N-cycloheptyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135607606
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926
N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 3102421
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 135756956

Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide?
The IUPAC name of trans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide (CID 135915941) is trans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide.
What is the SMILES notation for trans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide?
The canonical SMILES for trans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide is CCOc1cc(/C=N\NC(=O)C2[C@@H](c3ccccc3)C(C(=O)N3CCOCC3)[C@@H]2c2ccccc2)ccc1O.
What is the InChIKey of trans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide?
The InChIKey is ZBXXYEBCWYVYEU-SRGNYHRGSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-2-39-25-19-21(13-14-24(25)35)20-32-33-30(36)28-26(22-9-5-3-6-10-22)29(27(28)23-11-7-4-8-12-23)31(37)34-15-17-38-18-16-34/h3-14,19-20,26-29,35H,2,15-18H2,1H3,(H,33,36)/b32-20-/t26-,27-,28?,29?/m1/s1.
What are the key properties of trans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide?
trans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide is sourced from PubChem (CID 135915941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).