N-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide

C20H26ClN3O4 — CID 86887689

IUPACN-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
SMILESCCOCCOc1ccc(Cl)cc1NC(=O)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C20H26ClN3O4/c1-2-26-12-13-28-19-6-5-16(21)14-18(19)22-20(25)24-9-7-23(8-10-24)15-17-4-3-11-27-17/h3-6,11,14H,2,7-10,12-13,15H2,1H3,(H,22,25)
InChIKeyXADBWEXACDCNFY-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.70
Rot. Bonds8

About N-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide

N-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide (PubChem CID 86887689) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is N-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
PubChem CID86887689
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC NameN-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
SMILESCCOCCOc1ccc(Cl)cc1NC(=O)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C20H26ClN3O4/c1-2-26-12-13-28-19-6-5-16(21)14-18(19)22-20(25)24-9-7-23(8-10-24)15-17-4-3-11-27-17/h3-6,11,14H,2,7-10,12-13,15H2,1H3,(H,22,25)
InChIKeyXADBWEXACDCNFY-UHFFFAOYSA-N
XLogP3.70
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of N-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide (CID 86887689) is N-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide is CCOCCOc1ccc(Cl)cc1NC(=O)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of N-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide?
The InChIKey is XADBWEXACDCNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-2-26-12-13-28-19-6-5-16(21)14-18(19)22-20(25)24-9-7-23(8-10-24)15-17-4-3-11-27-17/h3-6,11,14H,2,7-10,12-13,15H2,1H3,(H,22,25).
What are the key properties of N-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide?
N-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide has a molecular weight of 407.90 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(2-ethoxyethoxy)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 86887689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).