heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate

C32H46N2O4 — CID 18655697

IUPACheptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
SMILESCCCCCC(C)OC(=O)c1ccc(N2CCN(c3ccc(C(=O)O[C@@H](C)CCCCC)cc3)CC2)cc1
InChIInChI=1S/C32H46N2O4/c1-5-7-9-11-25(3)37-31(35)27-13-17-29(18-14-27)33-21-23-34(24-22-33)30-19-15-28(16-20-30)32(36)38-26(4)12-10-8-6-2/h13-20,25-26H,5-12,21-24H2,1-4H3/t25-,26?/m0/s1
InChIKeyLETLTTRPOIDYAS-PMCHYTPCSA-N
MW522.73 g/mol
LogP7.26
Rot. Bonds14

About heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate

heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate (PubChem CID 18655697) has the molecular formula C32H46N2O4 and a molecular weight of 522.73 g/mol. Its IUPAC name is heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameheptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
PubChem CID18655697
Molecular FormulaC32H46N2O4
Molecular Weight522.73 g/mol
Exact Mass522.35
IUPAC Nameheptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
SMILESCCCCCC(C)OC(=O)c1ccc(N2CCN(c3ccc(C(=O)O[C@@H](C)CCCCC)cc3)CC2)cc1
InChIInChI=1S/C32H46N2O4/c1-5-7-9-11-25(3)37-31(35)27-13-17-29(18-14-27)33-21-23-34(24-22-33)30-19-15-28(16-20-30)32(36)38-26(4)12-10-8-6-2/h13-20,25-26H,5-12,21-24H2,1-4H3/t25-,26?/m0/s1
InChIKeyLETLTTRPOIDYAS-PMCHYTPCSA-N
XLogP7.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
CID 18655702
[(2R)-nonan-2-yl] 6-[4-[5-[(2R)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
CID 18655689
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
CID 67822026
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
octan-2-yl 4-cyanobenzoate
CID 582576
[(2R)-octan-2-yl] 6-hydroxynaphthalene-2-carboxylate
CID 14438423

Frequently Asked Questions

What is the IUPAC name of heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate?
The IUPAC name of heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate (CID 18655697) is heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate.
What is the SMILES notation for heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate?
The canonical SMILES for heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate is CCCCCC(C)OC(=O)c1ccc(N2CCN(c3ccc(C(=O)O[C@@H](C)CCCCC)cc3)CC2)cc1.
What is the InChIKey of heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate?
The InChIKey is LETLTTRPOIDYAS-PMCHYTPCSA-N. The full InChI is InChI=1S/C32H46N2O4/c1-5-7-9-11-25(3)37-31(35)27-13-17-29(18-14-27)33-21-23-34(24-22-33)30-19-15-28(16-20-30)32(36)38-26(4)12-10-8-6-2/h13-20,25-26H,5-12,21-24H2,1-4H3/t25-,26?/m0/s1.
What are the key properties of heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate?
heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate has a molecular weight of 522.73 g/mol, XLogP of 7.26, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 18655697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).