N,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide

C31H40N2O2 — CID 3796549

IUPACN,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide
SMILESCc1ccc(C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CC(=O)N2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H40N2O2/c1-19-2-4-26(5-3-19)31(28(35)32-29-12-20-6-21(13-29)8-22(7-20)14-29)18-27(34)33(31)30-15-23-9-24(16-30)11-25(10-23)17-30/h2-5,20-25H,6-18H2,1H3,(H,32,35)
InChIKeyKAGDTWOJWPJEEO-UHFFFAOYSA-N
MW472.67 g/mol
LogP5.48
Rot. Bonds4

About N,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide

N,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide (PubChem CID 3796549) has the molecular formula C31H40N2O2 and a molecular weight of 472.67 g/mol. Its IUPAC name is N,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide.

Molecular Properties

Compound NameN,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide
PubChem CID3796549
Molecular FormulaC31H40N2O2
Molecular Weight472.67 g/mol
Exact Mass472.31
IUPAC NameN,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide
SMILESCc1ccc(C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CC(=O)N2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H40N2O2/c1-19-2-4-26(5-3-19)31(28(35)32-29-12-20-6-21(13-29)8-22(7-20)14-29)18-27(34)33(31)30-15-23-9-24(16-30)11-25(10-23)17-30/h2-5,20-25H,6-18H2,1H3,(H,32,35)
InChIKeyKAGDTWOJWPJEEO-UHFFFAOYSA-N
XLogP5.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,1-bis(1-adamantyl)-2-[2-(furan-2-yl)ethenyl]-4-oxoazetidine-2-carboxamide
CID 3698247
N-(1-adamantyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 19293511
2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid
CID 59337351
N-(1-adamantyl)-2,5-dimethylbenzamide
CID 7732516
[4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate
CID 118586680
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027
N-(1-adamantyl)-2-(2,5-dimethylphenyl)acetamide
CID 92682215
N-(1-adamantyl)-2-chloro-4-methylbenzamide
CID 2906667
2-[2-(1-adamantylamino)-2-oxoethyl]sulfonyl-N-(4-methylphenyl)acetamide
CID 39083744
1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide
CID 171722423
N-(1-adamantyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705203
(5R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 7242527

Frequently Asked Questions

What is the IUPAC name of N,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide?
The IUPAC name of N,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide (CID 3796549) is N,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide.
What is the SMILES notation for N,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide?
The canonical SMILES for N,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide is Cc1ccc(C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CC(=O)N2C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide?
The InChIKey is KAGDTWOJWPJEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O2/c1-19-2-4-26(5-3-19)31(28(35)32-29-12-20-6-21(13-29)8-22(7-20)14-29)18-27(34)33(31)30-15-23-9-24(16-30)11-25(10-23)17-30/h2-5,20-25H,6-18H2,1H3,(H,32,35).
What are the key properties of N,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide?
N,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide has a molecular weight of 472.67 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis(1-adamantyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 3796549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).