1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide

C26H28ClN3O3 — CID 10183397

IUPAC1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)N1CCNCC1C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C26H28ClN3O3/c1-18-15-21(27)9-11-24(18)33-14-4-7-25(31)30-13-12-28-17-23(30)26(32)29-22-10-8-19-5-2-3-6-20(19)16-22/h2-3,5-6,8-11,15-16,23,28H,4,7,12-14,17H2,1H3,(H,29,32)
InChIKeyDSIHTQWIAZBSNK-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.40
Rot. Bonds7

About 1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide

1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide (PubChem CID 10183397) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide
PubChem CID10183397
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)N1CCNCC1C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C26H28ClN3O3/c1-18-15-21(27)9-11-24(18)33-14-4-7-25(31)30-13-12-28-17-23(30)26(32)29-22-10-8-19-5-2-3-6-20(19)16-22/h2-3,5-6,8-11,15-16,23,28H,4,7,12-14,17H2,1H3,(H,29,32)
InChIKeyDSIHTQWIAZBSNK-UHFFFAOYSA-N
XLogP4.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(6-methyl-3-pyridinyl)-1-(4-phenylbutanoyl)piperazine-2-carboxamide
CID 95725095
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 2082722
4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
CID 2095510
4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one
CID 5181797
4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 5198436
2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27850757
1-[5-(4-chloro-2-methylphenoxy)pentyl]piperazine
CID 5154793
4-(4-chloro-2-methylphenoxy)-N-(4-phenyldiazenylphenyl)butanamide
CID 4640199
N-[6-(4-chloro-2-methylphenoxy)-3-pyridinyl]naphthalene-2-carboxamide
CID 18419514
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
N-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119889619

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide?
The IUPAC name of 1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide (CID 10183397) is 1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide.
What is the SMILES notation for 1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide?
The canonical SMILES for 1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide is Cc1cc(Cl)ccc1OCCCC(=O)N1CCNCC1C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of 1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide?
The InChIKey is DSIHTQWIAZBSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-18-15-21(27)9-11-24(18)33-14-4-7-25(31)30-13-12-28-17-23(30)26(32)29-22-10-8-19-5-2-3-6-20(19)16-22/h2-3,5-6,8-11,15-16,23,28H,4,7,12-14,17H2,1H3,(H,29,32).
What are the key properties of 1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide?
1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide has a molecular weight of 465.98 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-methylphenoxy)butanoyl]-N-naphthalen-2-ylpiperazine-2-carboxamide is sourced from PubChem (CID 10183397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).