N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide

C28H29NO3 — CID 3929937

IUPACN-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCC(NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H29NO3/c1-17(28-14-18-9-19(15-28)11-20(10-18)16-28)29-26(30)23-7-4-6-21(12-23)24-13-22-5-2-3-8-25(22)32-27(24)31/h2-8,12-13,17-20H,9-11,14-16H2,1H3,(H,29,30)
InChIKeyFXGGJIREJNNTCV-UHFFFAOYSA-N
MW427.54 g/mol
LogP5.79
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide

N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide (PubChem CID 3929937) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide
PubChem CID3929937
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCC(NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H29NO3/c1-17(28-14-18-9-19(15-28)11-20(10-18)16-28)29-26(30)23-7-4-6-21(12-23)24-13-22-5-2-3-8-25(22)32-27(24)31/h2-8,12-13,17-20H,9-11,14-16H2,1H3,(H,29,30)
InChIKeyFXGGJIREJNNTCV-UHFFFAOYSA-N
XLogP5.79
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
CID 7095122
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid
CID 4839243
(2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 7094528
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid
CID 4838410
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 110210068
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide
CID 171907967
N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide
CID 171914835
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide (CID 3929937) is N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide is CC(NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is FXGGJIREJNNTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-17(28-14-18-9-19(15-28)11-20(10-18)16-28)29-26(30)23-7-4-6-21(12-23)24-13-22-5-2-3-8-25(22)32-27(24)31/h2-8,12-13,17-20H,9-11,14-16H2,1H3,(H,29,30).
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide?
N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 427.54 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 3929937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).