2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate

C32H38N2O5 — CID 56967432

IUPAC2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate
SMILESO=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)OCCN2CCOCC2)c1
InChIInChI=1S/C32H38N2O5/c35-30(33-28-3-1-2-26(19-28)31(36)39-15-11-34-9-13-37-14-10-34)8-12-38-29-6-4-27(5-7-29)32-20-23-16-24(21-32)18-25(17-23)22-32/h1-8,12,19,23-25H,9-11,13-18,20-22H2,(H,33,35)/b12-8+
InChIKeyKNKKZWPDCMPLGC-XYOKQWHBSA-N
MW530.67 g/mol
LogP5.17
Rot. Bonds9

About 2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate

2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate (PubChem CID 56967432) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate
PubChem CID56967432
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Name2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate
SMILESO=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)OCCN2CCOCC2)c1
InChIInChI=1S/C32H38N2O5/c35-30(33-28-3-1-2-26(19-28)31(36)39-15-11-34-9-13-37-14-10-34)8-12-38-29-6-4-27(5-7-29)32-20-23-16-24(21-32)18-25(17-23)22-32/h1-8,12,19,23-25H,9-11,13-18,20-22H2,(H,33,35)/b12-8+
InChIKeyKNKKZWPDCMPLGC-XYOKQWHBSA-N
XLogP5.17
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

Tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride
CID 162671629
3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic Acid
CID 1363752
3-[2-(4-Adamant-1-yl-phenoxy)-acetylamino]-benzoic acid methyl ester
CID 3906683
3-[2-(4-Adamantan-1-yl-phenoxy)-acetylamino]-benzoic acid
CID 5124065
3-[2-(4-Adamantan-1-yl-phenoxy)-acetylamino]-4-hydroxy-benzoic acid
CID 16124727
3-[2-(4-Adamantan-1-yl-phenoxy)acetyl-amino]-benzamide
CID 16124850
N-(3-{1-[4-oxo-4-(4-phenoxyphenyl)butyl)-4-piperidinyl}phenyl)-acetamide
CID 16756404
Methyl 3-[[2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]acetyl]amino]benzoate
CID 45487545
3-[2-(4-{3-[4-(3-Methoxy-benzyl)-piperazine-1-carbonyl]-adamantan-1-yl}-phenoxy)-acetylamino]-benzoic acid methyl ester
CID 45487546
(E)-3-[3-(4-Adamantan-1-yl-phenoxy)-acryloylamino]-benzoic acid methyl ester
CID 56967243
ethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate
CID 56967368
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-phenylbenzamide
CID 118063243

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate?
The IUPAC name of 2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate (CID 56967432) is 2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate?
The canonical SMILES for 2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate is O=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)OCCN2CCOCC2)c1.
What is the InChIKey of 2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate?
The InChIKey is KNKKZWPDCMPLGC-XYOKQWHBSA-N. The full InChI is InChI=1S/C32H38N2O5/c35-30(33-28-3-1-2-26(19-28)31(36)39-15-11-34-9-13-37-14-10-34)8-12-38-29-6-4-27(5-7-29)32-20-23-16-24(21-32)18-25(17-23)22-32/h1-8,12,19,23-25H,9-11,13-18,20-22H2,(H,33,35)/b12-8+.
What are the key properties of 2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate?
2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate has a molecular weight of 530.67 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 56967432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).