4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide

C28H49N3O — CID 110174868

IUPAC4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide
SMILESCCCCCCCCCCCCCCCC(C)N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C28H49N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-26(2)30-22-24-31(25-23-30)28(32)29-27-20-17-15-18-21-27/h15,17-18,20-21,26H,3-14,16,19,22-25H2,1-2H3,(H,29,32)
InChIKeyBFPYKGMKIHOCFZ-UHFFFAOYSA-N
MW443.72 g/mol
LogP7.71
Rot. Bonds16

About 4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide

4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide (PubChem CID 110174868) has the molecular formula C28H49N3O and a molecular weight of 443.72 g/mol. Its IUPAC name is 4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide
PubChem CID110174868
Molecular FormulaC28H49N3O
Molecular Weight443.72 g/mol
Exact Mass443.39
IUPAC Name4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide
SMILESCCCCCCCCCCCCCCCC(C)N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C28H49N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-26(2)30-22-24-31(25-23-30)28(32)29-27-20-17-15-18-21-27/h15,17-18,20-21,26H,3-14,16,19,22-25H2,1-2H3,(H,29,32)
InChIKeyBFPYKGMKIHOCFZ-UHFFFAOYSA-N
XLogP7.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.72
LogP ≤ 57.71
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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Frequently Asked Questions

What is the IUPAC name of 4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide (CID 110174868) is 4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide is CCCCCCCCCCCCCCCC(C)N1CCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide?
The InChIKey is BFPYKGMKIHOCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-26(2)30-22-24-31(25-23-30)28(32)29-27-20-17-15-18-21-27/h15,17-18,20-21,26H,3-14,16,19,22-25H2,1-2H3,(H,29,32).
What are the key properties of 4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide?
4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide has a molecular weight of 443.72 g/mol, XLogP of 7.71, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 110174868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).