ethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate

C23H30FN3O4 — CID 12838128

IUPACethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate
SMILESCCOC(=O)Nc1ccc(OCCCN2CCN(c3cccc(F)c3)CC2)c(OC)c1
InChIInChI=1S/C23H30FN3O4/c1-3-30-23(28)25-19-8-9-21(22(17-19)29-2)31-15-5-10-26-11-13-27(14-12-26)20-7-4-6-18(24)16-20/h4,6-9,16-17H,3,5,10-15H2,1-2H3,(H,25,28)
InChIKeyMXBJCMXYHHRMRB-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.99
Rot. Bonds9

About ethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate

ethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate (PubChem CID 12838128) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate
PubChem CID12838128
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Nameethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate
SMILESCCOC(=O)Nc1ccc(OCCCN2CCN(c3cccc(F)c3)CC2)c(OC)c1
InChIInChI=1S/C23H30FN3O4/c1-3-30-23(28)25-19-8-9-21(22(17-19)29-2)31-15-5-10-26-11-13-27(14-12-26)20-7-4-6-18(24)16-20/h4,6-9,16-17H,3,5,10-15H2,1-2H3,(H,25,28)
InChIKeyMXBJCMXYHHRMRB-UHFFFAOYSA-N
XLogP3.99
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[3-methoxy-4-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
CID 12838126
N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxopropoxy]-3-methoxyphenyl]acetamide
CID 70540494
3-[4-(3-methylphenyl)piperazin-1-yl]propyl N-(2-methoxyphenyl)carbamate
CID 58904664
1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 18925
3-[4-(4-fluorophenyl)piperazin-1-yl]propyl N-(2-ethoxyphenyl)carbamate
CID 58904617
3-(4-phenylpiperazin-1-yl)propyl N-(2-methoxyphenyl)carbamate
CID 58904598
ethyl N-(4-fluoro-3-methoxyphenyl)carbamate
CID 114840894
N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42268704
CID 71043377
CID 71043377
ethyl N-[4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]carbamate
CID 110292016
N-(4-ethoxyphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113781
2-hydroxyethyl N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]carbamate
CID 79346534

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate?
The IUPAC name of ethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate (CID 12838128) is ethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate?
The canonical SMILES for ethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate is CCOC(=O)Nc1ccc(OCCCN2CCN(c3cccc(F)c3)CC2)c(OC)c1.
What is the InChIKey of ethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate?
The InChIKey is MXBJCMXYHHRMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4/c1-3-30-23(28)25-19-8-9-21(22(17-19)29-2)31-15-5-10-26-11-13-27(14-12-26)20-7-4-6-18(24)16-20/h4,6-9,16-17H,3,5,10-15H2,1-2H3,(H,25,28).
What are the key properties of ethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate?
ethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate has a molecular weight of 431.51 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]carbamate is sourced from PubChem (CID 12838128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).