N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide

C46H88N4O2 — CID 175579262

IUPACN-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CC)N1CCN(C(CC)NC(=O)CCCCCCC/C=C\CCCCCCCC)CC1
InChIInChI=1S/C46H88N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(51)47-43(7-3)49-39-41-50(42-40-49)44(8-4)48-46(52)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,43-44H,5-20,25-42H2,1-4H3,(H,47,51)(H,48,52)/b23-21-,24-22?
InChIKeyCTCBOBLOZRXWEY-RHSHCKAESA-N
MW729.24 g/mol
LogP12.38
Rot. Bonds36

About N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide

N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide (PubChem CID 175579262) has the molecular formula C46H88N4O2 and a molecular weight of 729.24 g/mol. Its IUPAC name is N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide.

Molecular Properties

Compound NameN-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide
PubChem CID175579262
Molecular FormulaC46H88N4O2
Molecular Weight729.24 g/mol
Exact Mass728.69
IUPAC NameN-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CC)N1CCN(C(CC)NC(=O)CCCCCCC/C=C\CCCCCCCC)CC1
InChIInChI=1S/C46H88N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(51)47-43(7-3)49-39-41-50(42-40-49)44(8-4)48-46(52)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,43-44H,5-20,25-42H2,1-4H3,(H,47,51)(H,48,52)/b23-21-,24-22?
InChIKeyCTCBOBLOZRXWEY-RHSHCKAESA-N
XLogP12.38
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.24
LogP ≤ 512.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-(1-hydroxypropyl)octadec-9-enamide
CID 159234063
N-(1-hydroxypropyl)octadec-9-enamide
CID 173100220
N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide
CID 173446783
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
N-(4-hydroxyhenicos-14-en-3-yl)tetradecanamide
CID 76712413
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium
CID 20981591
2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid
CID 88607469
(Z)-N-butyloctadec-9-enamide
CID 6436496
[1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium
CID 54201231

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide?
The IUPAC name of N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide (CID 175579262) is N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide.
What is the SMILES notation for N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide?
The canonical SMILES for N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)NC(CC)N1CCN(C(CC)NC(=O)CCCCCCC/C=C\CCCCCCCC)CC1.
What is the InChIKey of N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide?
The InChIKey is CTCBOBLOZRXWEY-RHSHCKAESA-N. The full InChI is InChI=1S/C46H88N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(51)47-43(7-3)49-39-41-50(42-40-49)44(8-4)48-46(52)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,43-44H,5-20,25-42H2,1-4H3,(H,47,51)(H,48,52)/b23-21-,24-22?.
What are the key properties of N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide?
N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide has a molecular weight of 729.24 g/mol, XLogP of 12.38, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide is sourced from PubChem (CID 175579262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).