ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate

C28H45N3O4 — CID 143132641

IUPACethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2(c3ccc(OCCCN4CCCCCC4)cc3)CCOCC2)CC1
InChIInChI=1S/C28H45N3O4/c1-2-34-27(32)31-19-17-30(18-20-31)24-28(12-22-33-23-13-28)25-8-10-26(11-9-25)35-21-7-16-29-14-5-3-4-6-15-29/h8-11H,2-7,12-24H2,1H3
InChIKeyCMWZDZZDAZPLKB-UHFFFAOYSA-N
MW487.69 g/mol
LogP4.15
Rot. Bonds9

About ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 143132641) has the molecular formula C28H45N3O4 and a molecular weight of 487.69 g/mol. Its IUPAC name is ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate
PubChem CID143132641
Molecular FormulaC28H45N3O4
Molecular Weight487.69 g/mol
Exact Mass487.34
IUPAC Nameethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2(c3ccc(OCCCN4CCCCCC4)cc3)CCOCC2)CC1
InChIInChI=1S/C28H45N3O4/c1-2-34-27(32)31-19-17-30(18-20-31)24-28(12-22-33-23-13-28)25-8-10-26(11-9-25)35-21-7-16-29-14-5-3-4-6-15-29/h8-11H,2-7,12-24H2,1H3
InChIKeyCMWZDZZDAZPLKB-UHFFFAOYSA-N
XLogP4.15
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 54.15
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-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate
CID 59837463
4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]morpholine
CID 11545550
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine
CID 11515488
4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide
CID 59837402
1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine
CID 59837542
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethanamine
CID 11653402
ethyl 4-[3-(4-fluorophenoxy)propyl]piperazine-1-carboxylate
CID 10710086
N,N-dimethyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68575652
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine
CID 68576619
N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68578480
N-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-amine
CID 90860071
N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine
CID 68576692

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate (CID 143132641) is ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC2(c3ccc(OCCCN4CCCCCC4)cc3)CCOCC2)CC1.
What is the InChIKey of ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is CMWZDZZDAZPLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O4/c1-2-34-27(32)31-19-17-30(18-20-31)24-28(12-22-33-23-13-28)25-8-10-26(11-9-25)35-21-7-16-29-14-5-3-4-6-15-29/h8-11H,2-7,12-24H2,1H3.
What are the key properties of ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 487.69 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 143132641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).