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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Related Compounds

ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate
CID 143132641
1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine
CID 68578158
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethanamine
CID 11653402
N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine
CID 158206148
N,N-dimethyl-1-[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]oxan-4-yl]methanamine
CID 141125875
N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine
CID 68576692
ethyl 4-[3-(4-fluorophenoxy)propyl]piperazine-1-carboxylate
CID 10710086
1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine
CID 59837509
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclopentanamine
CID 68577910
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine
CID 11515488
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine
CID 68576619
(Z)-3-[1-[methyl-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]amino]ethenylimino]prop-1-en-1-amine
CID 173480711

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).