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

C33H35N3O3 — CID 56967436

IUPAC3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-pyridin-4-ylethyl)benzamide
SMILESO=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)NCCc2ccncc2)c1
InChIInChI=1S/C33H35N3O3/c37-31(36-29-3-1-2-27(19-29)32(38)35-14-10-23-8-12-34-13-9-23)11-15-39-30-6-4-28(5-7-30)33-20-24-16-25(21-33)18-26(17-24)22-33/h1-9,11-13,15,19,24-26H,10,14,16-18,20-22H2,(H,35,38)(H,36,37)/b15-11+
InChIKeyFXQRGQIYHBKGGP-RVDMUPIBSA-N
MW521.66 g/mol
LogP6.05
Rot. Bonds9

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

3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-pyridin-4-ylethyl)benzamide (PubChem CID 56967436) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-pyridin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-pyridin-4-ylethyl)benzamide
PubChem CID56967436
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC Name3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-pyridin-4-ylethyl)benzamide
SMILESO=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)NCCc2ccncc2)c1
InChIInChI=1S/C33H35N3O3/c37-31(36-29-3-1-2-27(19-29)32(38)35-14-10-23-8-12-34-13-9-23)11-15-39-30-6-4-28(5-7-30)33-20-24-16-25(21-33)18-26(17-24)22-33/h1-9,11-13,15,19,24-26H,10,14,16-18,20-22H2,(H,35,38)(H,36,37)/b15-11+
InChIKeyFXQRGQIYHBKGGP-RVDMUPIBSA-N
XLogP6.05
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-pyridin-4-ylethyl)benzamide?
The IUPAC name of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-pyridin-4-ylethyl)benzamide (CID 56967436) is 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-pyridin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-pyridin-4-ylethyl)benzamide?
The canonical SMILES for 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-pyridin-4-ylethyl)benzamide is O=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)NCCc2ccncc2)c1.
What is the InChIKey of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-pyridin-4-ylethyl)benzamide?
The InChIKey is FXQRGQIYHBKGGP-RVDMUPIBSA-N. The full InChI is InChI=1S/C33H35N3O3/c37-31(36-29-3-1-2-27(19-29)32(38)35-14-10-23-8-12-34-13-9-23)11-15-39-30-6-4-28(5-7-30)33-20-24-16-25(21-33)18-26(17-24)22-33/h1-9,11-13,15,19,24-26H,10,14,16-18,20-22H2,(H,35,38)(H,36,37)/b15-11+.
What are the key properties of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-pyridin-4-ylethyl)benzamide?
3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(2-pyridin-4-ylethyl)benzamide has a molecular weight of 521.66 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 56967436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).