N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide

C23H32ClNO2 — CID 40563664

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32ClNO2/c1-15-8-20(24)5-6-21(15)27-7-3-4-22(26)25-16(2)23-12-17-9-18(13-23)11-19(10-17)14-23/h5-6,8,16-19H,3-4,7,9-14H2,1-2H3,(H,25,26)/t16-,17?,18?,19?,23?/m0/s1
InChIKeyHPBBGWUXDJFRMV-LXGFQCHUSA-N
MW389.97 g/mol
LogP5.53
Rot. Bonds7

About N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide

N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide (PubChem CID 40563664) has the molecular formula C23H32ClNO2 and a molecular weight of 389.97 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide
PubChem CID40563664
Molecular FormulaC23H32ClNO2
Molecular Weight389.97 g/mol
Exact Mass389.21
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32ClNO2/c1-15-8-20(24)5-6-21(15)27-7-3-4-22(26)25-16(2)23-12-17-9-18(13-23)11-19(10-17)14-23/h5-6,8,16-19H,3-4,7,9-14H2,1-2H3,(H,25,26)/t16-,17?,18?,19?,23?/m0/s1
InChIKeyHPBBGWUXDJFRMV-LXGFQCHUSA-N
XLogP5.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.97
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide
CID 4125851
N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide
CID 4280324
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7929636
N-[(1S)-1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)acetamide
CID 7929641
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)acetamide
CID 7323929
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)acetamide
CID 7323930
4-(4-chloro-2-methylphenoxy)-N-cycloheptylbutanamide
CID 4248767
1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 108875476
N-[3-[1-(1-adamantyl)ethylamino]-3-oxopropyl]-4-chlorobenzamide
CID 4805361
7-(4-chloro-2-methylphenoxy)-N-hydroxyheptanamide
CID 39387148
4-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 2094963

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide (CID 40563664) is N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide is Cc1cc(Cl)ccc1OCCCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide?
The InChIKey is HPBBGWUXDJFRMV-LXGFQCHUSA-N. The full InChI is InChI=1S/C23H32ClNO2/c1-15-8-20(24)5-6-21(15)27-7-3-4-22(26)25-16(2)23-12-17-9-18(13-23)11-19(10-17)14-23/h5-6,8,16-19H,3-4,7,9-14H2,1-2H3,(H,25,26)/t16-,17?,18?,19?,23?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide?
N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide has a molecular weight of 389.97 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-chloro-2-methylphenoxy)butanamide is sourced from PubChem (CID 40563664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).