7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide

C26H35N3O3 — CID 57439173

IUPAC7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide
SMILESCc1ccc(N2CCN(C(=O)CCCCCC(=O)NOCc3ccccc3)CC2)cc1C
InChIInChI=1S/C26H35N3O3/c1-21-13-14-24(19-22(21)2)28-15-17-29(18-16-28)26(31)12-8-4-7-11-25(30)27-32-20-23-9-5-3-6-10-23/h3,5-6,9-10,13-14,19H,4,7-8,11-12,15-18,20H2,1-2H3,(H,27,30)
InChIKeyPAXAWEQEDZKPEA-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.15
Rot. Bonds10

About 7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide

7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide (PubChem CID 57439173) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide.

Molecular Properties

Compound Name7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide
PubChem CID57439173
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide
SMILESCc1ccc(N2CCN(C(=O)CCCCCC(=O)NOCc3ccccc3)CC2)cc1C
InChIInChI=1S/C26H35N3O3/c1-21-13-14-24(19-22(21)2)28-15-17-29(18-16-28)26(31)12-8-4-7-11-25(30)27-32-20-23-9-5-3-6-10-23/h3,5-6,9-10,13-14,19H,4,7-8,11-12,15-18,20H2,1-2H3,(H,27,30)
InChIKeyPAXAWEQEDZKPEA-UHFFFAOYSA-N
XLogP4.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide?
The IUPAC name of 7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide (CID 57439173) is 7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide.
What is the SMILES notation for 7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide?
The canonical SMILES for 7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide is Cc1ccc(N2CCN(C(=O)CCCCCC(=O)NOCc3ccccc3)CC2)cc1C.
What is the InChIKey of 7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide?
The InChIKey is PAXAWEQEDZKPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-21-13-14-24(19-22(21)2)28-15-17-29(18-16-28)26(31)12-8-4-7-11-25(30)27-32-20-23-9-5-3-6-10-23/h3,5-6,9-10,13-14,19H,4,7-8,11-12,15-18,20H2,1-2H3,(H,27,30).
What are the key properties of 7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide?
7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide has a molecular weight of 437.58 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,4-dimethylphenyl)piperazin-1-yl]-7-oxo-N-phenylmethoxyheptanamide is sourced from PubChem (CID 57439173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).