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

C32H36N4O3 — CID 56967495

IUPAC3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(3-imidazol-1-ylpropyl)benzamide
SMILESO=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C32H36N4O3/c37-30(35-28-4-1-3-26(18-28)31(38)34-10-2-12-36-13-11-33-22-36)9-14-39-29-7-5-27(6-8-29)32-19-23-15-24(20-32)17-25(16-23)21-32/h1,3-9,11,13-14,18,22-25H,2,10,12,15-17,19-21H2,(H,34,38)(H,35,37)/b14-9+
InChIKeyREVOOSSMVULSTB-NTEUORMPSA-N
MW524.67 g/mol
LogP5.70
Rot. Bonds10

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

3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 56967495) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(3-imidazol-1-ylpropyl)benzamide
PubChem CID56967495
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(3-imidazol-1-ylpropyl)benzamide
SMILESO=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C32H36N4O3/c37-30(35-28-4-1-3-26(18-28)31(38)34-10-2-12-36-13-11-33-22-36)9-14-39-29-7-5-27(6-8-29)32-19-23-15-24(20-32)17-25(16-23)21-32/h1,3-9,11,13-14,18,22-25H,2,10,12,15-17,19-21H2,(H,34,38)(H,35,37)/b14-9+
InChIKeyREVOOSSMVULSTB-NTEUORMPSA-N
XLogP5.70
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-imidazol-1-ylpropyl)benzamide?
The IUPAC name of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(3-imidazol-1-ylpropyl)benzamide (CID 56967495) is 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(3-imidazol-1-ylpropyl)benzamide.
What is the SMILES notation for 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(3-imidazol-1-ylpropyl)benzamide?
The canonical SMILES for 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(3-imidazol-1-ylpropyl)benzamide is O=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)NCCCn2ccnc2)c1.
What is the InChIKey of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(3-imidazol-1-ylpropyl)benzamide?
The InChIKey is REVOOSSMVULSTB-NTEUORMPSA-N. The full InChI is InChI=1S/C32H36N4O3/c37-30(35-28-4-1-3-26(18-28)31(38)34-10-2-12-36-13-11-33-22-36)9-14-39-29-7-5-27(6-8-29)32-19-23-15-24(20-32)17-25(16-23)21-32/h1,3-9,11,13-14,18,22-25H,2,10,12,15-17,19-21H2,(H,34,38)(H,35,37)/b14-9+.
What are the key properties of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(3-imidazol-1-ylpropyl)benzamide?
3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 524.67 g/mol, XLogP of 5.70, 10 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-(3-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 56967495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).