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

C32H39N3O4 — CID 56967435

IUPAC3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C32H39N3O4/c36-30(34-28-3-1-2-26(19-28)31(37)33-9-10-35-11-14-38-15-12-35)8-13-39-29-6-4-27(5-7-29)32-20-23-16-24(21-32)18-25(17-23)22-32/h1-8,13,19,23-25H,9-12,14-18,20-22H2,(H,33,37)(H,34,36)/b13-8+
InChIKeyYTWBPWVPXSOALD-MDWZMJQESA-N
MW529.68 g/mol
LogP4.75
Rot. Bonds9

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

3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 56967435) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID56967435
Molecular FormulaC32H39N3O4
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC Name3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C32H39N3O4/c36-30(34-28-3-1-2-26(19-28)31(37)33-9-10-35-11-14-38-15-12-35)8-13-39-29-6-4-27(5-7-29)32-20-23-16-24(21-32)18-25(17-23)22-32/h1-8,13,19,23-25H,9-12,14-18,20-22H2,(H,33,37)(H,34,36)/b13-8+
InChIKeyYTWBPWVPXSOALD-MDWZMJQESA-N
XLogP4.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 56967435) is 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-morpholin-4-ylethyl)benzamide is O=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)NCCN2CCOCC2)c1.
What is the InChIKey of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is YTWBPWVPXSOALD-MDWZMJQESA-N. The full InChI is InChI=1S/C32H39N3O4/c36-30(34-28-3-1-2-26(19-28)31(37)33-9-10-35-11-14-38-15-12-35)8-13-39-29-6-4-27(5-7-29)32-20-23-16-24(21-32)18-25(17-23)22-32/h1-8,13,19,23-25H,9-12,14-18,20-22H2,(H,33,37)(H,34,36)/b13-8+.
What are the key properties of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 529.68 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 56967435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).