1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone

C27H30FN3O3 — CID 1017173

IUPAC1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C27H30FN3O3/c1-20(32)30-13-15-31(16-14-30)25-10-8-24(9-11-25)29-18-22-5-12-26(27(17-22)33-2)34-19-21-3-6-23(28)7-4-21/h3-12,17,29H,13-16,18-19H2,1-2H3
InChIKeyGCXCNIKJMGEBTC-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.69
Rot. Bonds8

About 1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone (PubChem CID 1017173) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone
PubChem CID1017173
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C27H30FN3O3/c1-20(32)30-13-15-31(16-14-30)25-10-8-24(9-11-25)29-18-22-5-12-26(27(17-22)33-2)34-19-21-3-6-23(28)7-4-21/h3-12,17,29H,13-16,18-19H2,1-2H3
InChIKeyGCXCNIKJMGEBTC-UHFFFAOYSA-N
XLogP4.69
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone (CID 1017173) is 1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone is COc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is GCXCNIKJMGEBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-20(32)30-13-15-31(16-14-30)25-10-8-24(9-11-25)29-18-22-5-12-26(27(17-22)33-2)34-19-21-3-6-23(28)7-4-21/h3-12,17,29H,13-16,18-19H2,1-2H3.
What are the key properties of 1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 463.55 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 1017173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).