N-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide

C21H26ClNO2 — CID 26866780

IUPACN-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26ClNO2/c22-18-3-1-17(2-4-18)19(24)5-6-20(25)23-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16H,5-13H2,(H,23,25)
InChIKeyJPQFXVKLSLCWQS-UHFFFAOYSA-N
MW359.90 g/mol
LogP4.64
Rot. Bonds6

About N-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide

N-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide (PubChem CID 26866780) has the molecular formula C21H26ClNO2 and a molecular weight of 359.90 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide
PubChem CID26866780
Molecular FormulaC21H26ClNO2
Molecular Weight359.90 g/mol
Exact Mass359.17
IUPAC NameN-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26ClNO2/c22-18-3-1-17(2-4-18)19(24)5-6-20(25)23-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16H,5-13H2,(H,23,25)
InChIKeyJPQFXVKLSLCWQS-UHFFFAOYSA-N
XLogP4.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorophenyl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide
CID 111445612
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108539714
N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
CID 9475167
4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide
CID 110310297
N-[2-(1-adamantyl)ethyl]-4-chlorobenzamide
CID 2918721
N'-[2-(1-adamantyl)acetyl]-4-(4-methylphenyl)-4-oxobutanehydrazide
CID 26854795
2-(1-adamantyl)-N-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]acetamide
CID 4820820
N-(2-amino-2-methylpropyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 119629074
N-(2-aminoethyl)-4-(4-chlorophenyl)-4-oxobutanamide;hydrochloride
CID 119384394
N-(2-amino-2-methylpropyl)-4-(4-chlorophenyl)-4-oxobutanamide;hydrochloride
CID 119629073
N-(1-adamantylmethyl)-4-hydroxybutanamide
CID 79205151
4-(4-chlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxobutanamide
CID 120945324

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide?
The IUPAC name of N-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide (CID 26866780) is N-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide is O=C(CCC(=O)c1ccc(Cl)cc1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide?
The InChIKey is JPQFXVKLSLCWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO2/c22-18-3-1-17(2-4-18)19(24)5-6-20(25)23-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16H,5-13H2,(H,23,25).
What are the key properties of N-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide?
N-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide has a molecular weight of 359.90 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide is sourced from PubChem (CID 26866780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).