1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one

C20H29FN2O4 — CID 78875371

IUPAC1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)CCOCC3CCCO3)CC2)cc1F
InChIInChI=1S/C20H29FN2O4/c1-25-19-5-4-16(13-18(19)21)14-22-7-9-23(10-8-22)20(24)6-12-26-15-17-3-2-11-27-17/h4-5,13,17H,2-3,6-12,14-15H2,1H3
InChIKeyQSZXQJCPXAKTQY-UHFFFAOYSA-N
MW380.46 g/mol
LogP2.06
Rot. Bonds8

About 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one

1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one (PubChem CID 78875371) has the molecular formula C20H29FN2O4 and a molecular weight of 380.46 g/mol. Its IUPAC name is 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
PubChem CID78875371
Molecular FormulaC20H29FN2O4
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)CCOCC3CCCO3)CC2)cc1F
InChIInChI=1S/C20H29FN2O4/c1-25-19-5-4-16(13-18(19)21)14-22-7-9-23(10-8-22)20(24)6-12-26-15-17-3-2-11-27-17/h4-5,13,17H,2-3,6-12,14-15H2,1H3
InChIKeyQSZXQJCPXAKTQY-UHFFFAOYSA-N
XLogP2.06
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 60550969
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55959144
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 99959511
3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78848328
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97132816
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 95267941
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one?
The IUPAC name of 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one (CID 78875371) is 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one.
What is the SMILES notation for 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one?
The canonical SMILES for 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one is COc1ccc(CN2CCN(C(=O)CCOCC3CCCO3)CC2)cc1F.
What is the InChIKey of 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one?
The InChIKey is QSZXQJCPXAKTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O4/c1-25-19-5-4-16(13-18(19)21)14-22-7-9-23(10-8-22)20(24)6-12-26-15-17-3-2-11-27-17/h4-5,13,17H,2-3,6-12,14-15H2,1H3.
What are the key properties of 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one?
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one has a molecular weight of 380.46 g/mol, XLogP of 2.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one is sourced from PubChem (CID 78875371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).