3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide

C29H34N2O3 — CID 71457190

IUPAC3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C29H34N2O3/c1-19(2)30-28(33)23-4-3-5-25(15-23)31-27(32)10-11-34-26-8-6-24(7-9-26)29-16-20-12-21(17-29)14-22(13-20)18-29/h3-11,15,19-22H,12-14,16-18H2,1-2H3,(H,30,33)(H,31,32)/b11-10+
InChIKeyFTQURIRKOKXEHU-ZHACJKMWSA-N
MW458.60 g/mol
LogP5.82
Rot. Bonds7

About 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide

3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide (PubChem CID 71457190) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide
PubChem CID71457190
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C29H34N2O3/c1-19(2)30-28(33)23-4-3-5-25(15-23)31-27(32)10-11-34-26-8-6-24(7-9-26)29-16-20-12-21(17-29)14-22(13-20)18-29/h3-11,15,19-22H,12-14,16-18H2,1-2H3,(H,30,33)(H,31,32)/b11-10+
InChIKeyFTQURIRKOKXEHU-ZHACJKMWSA-N
XLogP5.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[3-(propan-2-ylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 35109336
N-[4-(1-adamantyl)phenyl]-3-(methanesulfonamido)benzamide
CID 41448880
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 17197560
3-(cyclopropanecarbonylamino)-N-propan-2-ylbenzamide
CID 17197396
3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide
CID 157278603
3-(2,2-dimethylpropanoylamino)-N-propan-2-ylbenzamide
CID 17197425
3-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 17197365
N-[1-(1-adamantyl)ethyl]-3-(cyclopropanecarbonylamino)benzamide
CID 46557695
N-[3-(1-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 54787602
N-propan-2-yl-3-(2,2,3,3-tetrafluoropropanoylamino)benzamide
CID 103732776
methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155134560
2-[4-(1-adamantyl)phenoxy]-N-(3-hydroxyphenyl)acetamide
CID 24811214

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide (CID 71457190) is 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is FTQURIRKOKXEHU-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-19(2)30-28(33)23-4-3-5-25(15-23)31-27(32)10-11-34-26-8-6-24(7-9-26)29-16-20-12-21(17-29)14-22(13-20)18-29/h3-11,15,19-22H,12-14,16-18H2,1-2H3,(H,30,33)(H,31,32)/b11-10+.
What are the key properties of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 458.60 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 71457190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).