2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide

C24H38N4O3 — CID 78899164

IUPAC2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
SMILESCc1cccc(OCCCNC(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C24H38N4O3/c1-21-8-6-9-22(18-21)31-17-7-10-25-23(29)19-26-13-15-27(16-14-26)20-24(30)28-11-4-2-3-5-12-28/h6,8-9,18H,2-5,7,10-17,19-20H2,1H3,(H,25,29)
InChIKeyVHEDKNVVGVYABB-UHFFFAOYSA-N
MW430.59 g/mol
LogP1.90
Rot. Bonds9

About 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide

2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide (PubChem CID 78899164) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
PubChem CID78899164
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
SMILESCc1cccc(OCCCNC(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C24H38N4O3/c1-21-8-6-9-22(18-21)31-17-7-10-25-23(29)19-26-13-15-27(16-14-26)20-24(30)28-11-4-2-3-5-12-28/h6,8-9,18H,2-5,7,10-17,19-20H2,1H3,(H,25,29)
InChIKeyVHEDKNVVGVYABB-UHFFFAOYSA-N
XLogP1.90
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445
2-[4-(furan-3-carbonyl)piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
CID 87016342
N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide
CID 31339031
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55432469
2-(2,6-dimethylmorpholin-4-yl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 87012344
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide
CID 78899307
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 34905400
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119908573
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 47014235
N-[2-(3-methylphenoxy)ethyl]-2-(4-pyrazolidin-3-ylpiperidin-1-yl)acetamide
CID 75617168
2-(4-methyl-2-oxo-1-pyridinyl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 71968867

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide?
The IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide (CID 78899164) is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide is Cc1cccc(OCCCNC(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)c1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide?
The InChIKey is VHEDKNVVGVYABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-21-8-6-9-22(18-21)31-17-7-10-25-23(29)19-26-13-15-27(16-14-26)20-24(30)28-11-4-2-3-5-12-28/h6,8-9,18H,2-5,7,10-17,19-20H2,1H3,(H,25,29).
What are the key properties of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide?
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide has a molecular weight of 430.59 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide is sourced from PubChem (CID 78899164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).