N-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide

C28H34N2O4 — CID 5234660

IUPACN-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)NC(C)C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C28H34N2O4/c1-18(28-14-19-10-20(15-28)12-21(11-19)16-28)29-27(32)22-6-8-24(9-7-22)34-17-26(31)30-23-4-3-5-25(13-23)33-2/h3-9,13,18-21H,10-12,14-17H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyCCPVJVLDFNJXCI-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.05
Rot. Bonds8

About N-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide

N-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide (PubChem CID 5234660) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide
PubChem CID5234660
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC NameN-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)NC(C)C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C28H34N2O4/c1-18(28-14-19-10-20(15-28)12-21(11-19)16-28)29-27(32)22-6-8-24(9-7-22)34-17-26(31)30-23-4-3-5-25(13-23)33-2/h3-9,13,18-21H,10-12,14-17H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyCCPVJVLDFNJXCI-UHFFFAOYSA-N
XLogP5.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 112789572
4-[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethoxy]benzamide
CID 7931345
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
N-(2-amino-1-cyclopropylethyl)-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride
CID 119616067
4-[2-(3-methoxyanilino)-2-oxoethoxy]-N-[(1R)-1-(2-methylphenyl)ethyl]benzamide
CID 41102959
N-[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 9046358
N-[1-(4-cyanophenyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide
CID 55583010
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7695372
2-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenoxy]-N-(3-methoxyphenyl)acetamide
CID 55343241
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7929636
2-(4-tert-butylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 710366
N-[1-(1-adamantyl)ethyl]-3,5-dimethoxybenzamide
CID 2834608

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide (CID 5234660) is N-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide is COc1cccc(NC(=O)COc2ccc(C(=O)NC(C)C34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide?
The InChIKey is CCPVJVLDFNJXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-18(28-14-19-10-20(15-28)12-21(11-19)16-28)29-27(32)22-6-8-24(9-7-22)34-17-26(31)30-23-4-3-5-25(13-23)33-2/h3-9,13,18-21H,10-12,14-17H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of N-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide?
N-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide has a molecular weight of 462.59 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide is sourced from PubChem (CID 5234660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).