2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate

C28H33N3O6 — CID 68854493

IUPAC2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate
SMILESCCN(Cc1cccc(OCCOC(=O)N2CCN(C(=O)c3ccco3)CC2)c1)c1cccc(OC)c1
InChIInChI=1S/C28H33N3O6/c1-3-29(23-8-5-9-24(20-23)34-2)21-22-7-4-10-25(19-22)35-17-18-37-28(33)31-14-12-30(13-15-31)27(32)26-11-6-16-36-26/h4-11,16,19-20H,3,12-15,17-18,21H2,1-2H3
InChIKeyOPSGUNSIHJLCOF-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.29
Rot. Bonds10

About 2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate

2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate (PubChem CID 68854493) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate
PubChem CID68854493
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate
SMILESCCN(Cc1cccc(OCCOC(=O)N2CCN(C(=O)c3ccco3)CC2)c1)c1cccc(OC)c1
InChIInChI=1S/C28H33N3O6/c1-3-29(23-8-5-9-24(20-23)34-2)21-22-7-4-10-25(19-22)35-17-18-37-28(33)31-14-12-30(13-15-31)27(32)26-11-6-16-36-26/h4-11,16,19-20H,3,12-15,17-18,21H2,1-2H3
InChIKeyOPSGUNSIHJLCOF-UHFFFAOYSA-N
XLogP4.29
TPSA84.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl]piperazin-1-yl]ethanone
CID 68857180
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909
N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111166181
4-(furan-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168092
ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate
CID 42227317
(2-fluoro-4-methoxyphenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 38910645
[4-[2-(diethylamino)pyrimidine-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 109262135
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111166135
[4-[5-(diethylamino)pyridine-3-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 109238550
3-(N-ethylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030084
[4-(furan-2-carbonyl)piperazin-1-yl]-[(5R)-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 40503680
furan-2-yl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 648203

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of 2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate (CID 68854493) is 2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for 2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate is CCN(Cc1cccc(OCCOC(=O)N2CCN(C(=O)c3ccco3)CC2)c1)c1cccc(OC)c1.
What is the InChIKey of 2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is OPSGUNSIHJLCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-3-29(23-8-5-9-24(20-23)34-2)21-22-7-4-10-25(19-22)35-17-18-37-28(33)31-14-12-30(13-15-31)27(32)26-11-6-16-36-26/h4-11,16,19-20H,3,12-15,17-18,21H2,1-2H3.
What are the key properties of 2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate?
2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl 4-(furan-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 68854493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).