8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide

C29H40N4O4 — CID 57439169

IUPAC8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide
SMILESCN(C)c1ccc(CC(=O)N2CCN(C(=O)CCCCCCC(=O)NOCc3ccccc3)CC2)cc1
InChIInChI=1S/C29H40N4O4/c1-31(2)26-16-14-24(15-17-26)22-29(36)33-20-18-32(19-21-33)28(35)13-9-4-3-8-12-27(34)30-37-23-25-10-6-5-7-11-25/h5-7,10-11,14-17H,3-4,8-9,12-13,18-23H2,1-2H3,(H,30,34)
InChIKeyHHEVXIHXRSWMJE-UHFFFAOYSA-N
MW508.66 g/mol
LogP3.55
Rot. Bonds13

About 8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide

8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide (PubChem CID 57439169) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide.

Molecular Properties

Compound Name8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide
PubChem CID57439169
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Name8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide
SMILESCN(C)c1ccc(CC(=O)N2CCN(C(=O)CCCCCCC(=O)NOCc3ccccc3)CC2)cc1
InChIInChI=1S/C29H40N4O4/c1-31(2)26-16-14-24(15-17-26)22-29(36)33-20-18-32(19-21-33)28(35)13-9-4-3-8-12-27(34)30-37-23-25-10-6-5-7-11-25/h5-7,10-11,14-17H,3-4,8-9,12-13,18-23H2,1-2H3,(H,30,34)
InChIKeyHHEVXIHXRSWMJE-UHFFFAOYSA-N
XLogP3.55
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide
CID 57439173
4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide
CID 86596090
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
4-(dimethylamino)-N-[4-[2-oxo-2-(phenylmethoxyamino)ethyl]phenyl]benzamide
CID 10716154
N-phenylmethoxyhexanamide
CID 60717350
7-amino-N-phenylmethoxyheptanamide
CID 59535540
8-[4-[2-[4-(dimethylamino)phenyl]ethyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide
CID 10216223
[6-oxo-6-(phenylmethoxyamino)hexyl]azanium
CID 59535547
[7-oxo-7-(phenylmethoxyamino)heptyl]azanium
CID 59535539
8-amino-N-phenylmethoxyoctanamide;ethane;ethene
CID 143768165
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 119444704
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
CID 119444703

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide?
The IUPAC name of 8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide (CID 57439169) is 8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide.
What is the SMILES notation for 8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide?
The canonical SMILES for 8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide is CN(C)c1ccc(CC(=O)N2CCN(C(=O)CCCCCCC(=O)NOCc3ccccc3)CC2)cc1.
What is the InChIKey of 8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide?
The InChIKey is HHEVXIHXRSWMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-31(2)26-16-14-24(15-17-26)22-29(36)33-20-18-32(19-21-33)28(35)13-9-4-3-8-12-27(34)30-37-23-25-10-6-5-7-11-25/h5-7,10-11,14-17H,3-4,8-9,12-13,18-23H2,1-2H3,(H,30,34).
What are the key properties of 8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide?
8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide has a molecular weight of 508.66 g/mol, XLogP of 3.55, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide is sourced from PubChem (CID 57439169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).