3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide

C25H42N4O2 — CID 78320406

IUPAC3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide
SMILESCCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C25H42N4O2/c1-3-4-5-6-7-11-16-28(17-14-24(30)26-23-12-9-8-10-13-23)18-15-25(31)29-21-19-27(2)20-22-29/h8-10,12-13H,3-7,11,14-22H2,1-2H3,(H,26,30)
InChIKeyYNCKDUDZVVACEJ-UHFFFAOYSA-N
MW430.64 g/mol
LogP3.84
Rot. Bonds14

About 3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide

3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide (PubChem CID 78320406) has the molecular formula C25H42N4O2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide
PubChem CID78320406
Molecular FormulaC25H42N4O2
Molecular Weight430.64 g/mol
Exact Mass430.33
IUPAC Name3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide
SMILESCCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C25H42N4O2/c1-3-4-5-6-7-11-16-28(17-14-24(30)26-23-12-9-8-10-13-23)18-15-25(31)29-21-19-27(2)20-22-29/h8-10,12-13H,3-7,11,14-22H2,1-2H3,(H,26,30)
InChIKeyYNCKDUDZVVACEJ-UHFFFAOYSA-N
XLogP3.84
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(dipropylamino)-N-phenylpropanamide
CID 52579960
3-[di(nonyl)amino]propanal;3-[3-[di(nonyl)amino]propyl-nonylamino]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 145405491
3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide
CID 155547152
3-[methylsulfonyl(pentyl)amino]-N-phenylpropanamide
CID 113141302
3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139955530
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954936
4-[(3-anilino-3-oxopropyl)-propylamino]-N-hydroxybutanamide
CID 155124242
3-[(3-anilino-3-oxopropyl)-ethylamino]-N-phenylpropanamide
CID 171553811
3-[2-hydroxyethyl(propyl)amino]-N-phenylpropanamide
CID 62016603
3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 719539

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide?
The IUPAC name of 3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide (CID 78320406) is 3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide.
What is the SMILES notation for 3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide?
The canonical SMILES for 3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide is CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)N1CCN(C)CC1.
What is the InChIKey of 3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide?
The InChIKey is YNCKDUDZVVACEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O2/c1-3-4-5-6-7-11-16-28(17-14-24(30)26-23-12-9-8-10-13-23)18-15-25(31)29-21-19-27(2)20-22-29/h8-10,12-13H,3-7,11,14-22H2,1-2H3,(H,26,30).
What are the key properties of 3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide?
3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide has a molecular weight of 430.64 g/mol, XLogP of 3.84, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide is sourced from PubChem (CID 78320406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).