ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate

C24H39N3O4 — CID 59837463

IUPACethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCCOc2ccc(C3(CN(C)C)CCOCC3)cc2)CC1
InChIInChI=1S/C24H39N3O4/c1-4-30-23(28)27-15-13-26(14-16-27)12-5-17-31-22-8-6-21(7-9-22)24(20-25(2)3)10-18-29-19-11-24/h6-9H,4-5,10-20H2,1-3H3
InChIKeyIPRNLOHNFSNHMQ-UHFFFAOYSA-N
MW433.59 g/mol
LogP2.84
Rot. Bonds9

About ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate

ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate (PubChem CID 59837463) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate
PubChem CID59837463
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Nameethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCCOc2ccc(C3(CN(C)C)CCOCC3)cc2)CC1
InChIInChI=1S/C24H39N3O4/c1-4-30-23(28)27-15-13-26(14-16-27)12-5-17-31-22-8-6-21(7-9-22)24(20-25(2)3)10-18-29-19-11-24/h6-9H,4-5,10-20H2,1-3H3
InChIKeyIPRNLOHNFSNHMQ-UHFFFAOYSA-N
XLogP2.84
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate (CID 59837463) is ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCCOc2ccc(C3(CN(C)C)CCOCC3)cc2)CC1.
What is the InChIKey of ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate?
The InChIKey is IPRNLOHNFSNHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O4/c1-4-30-23(28)27-15-13-26(14-16-27)12-5-17-31-22-8-6-21(7-9-22)24(20-25(2)3)10-18-29-19-11-24/h6-9H,4-5,10-20H2,1-3H3.
What are the key properties of ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate?
ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate has a molecular weight of 433.59 g/mol, XLogP of 2.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 59837463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).