[4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate

C31H44FN3O4 — CID 91300201

IUPAC[4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCOC(=O)NC)C2CCCN(C(=O)CCCN(C)C)C2)c1
InChIInChI=1S/C31H44FN3O4/c1-5-23-11-6-12-24(21-23)29-26(14-7-15-27(29)32)31(38,17-10-20-39-30(37)33-2)25-13-8-19-35(22-25)28(36)16-9-18-34(3)4/h6-7,11-12,14-15,21,25,38H,5,8-10,13,16-20,22H2,1-4H3,(H,33,37)
InChIKeyFAOIAQFAVOAWQD-UHFFFAOYSA-N
MW541.71 g/mol
LogP4.96
Rot. Bonds12

About [4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate

[4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate (PubChem CID 91300201) has the molecular formula C31H44FN3O4 and a molecular weight of 541.71 g/mol. Its IUPAC name is [4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate.

Molecular Properties

Compound Name[4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate
PubChem CID91300201
Molecular FormulaC31H44FN3O4
Molecular Weight541.71 g/mol
Exact Mass541.33
IUPAC Name[4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCOC(=O)NC)C2CCCN(C(=O)CCCN(C)C)C2)c1
InChIInChI=1S/C31H44FN3O4/c1-5-23-11-6-12-24(21-23)29-26(14-7-15-27(29)32)31(38,17-10-20-39-30(37)33-2)25-13-8-19-35(22-25)28(36)16-9-18-34(3)4/h6-7,11-12,14-15,21,25,38H,5,8-10,13,16-20,22H2,1-4H3,(H,33,37)
InChIKeyFAOIAQFAVOAWQD-UHFFFAOYSA-N
XLogP4.96
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.71
LogP ≤ 54.96
H-Bond Donors ≤ 52
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 [4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate?
The IUPAC name of [4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate (CID 91300201) is [4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate.
What is the SMILES notation for [4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate?
The canonical SMILES for [4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate is CCc1cccc(-c2c(F)cccc2C(O)(CCCOC(=O)NC)C2CCCN(C(=O)CCCN(C)C)C2)c1.
What is the InChIKey of [4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate?
The InChIKey is FAOIAQFAVOAWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN3O4/c1-5-23-11-6-12-24(21-23)29-26(14-7-15-27(29)32)31(38,17-10-20-39-30(37)33-2)25-13-8-19-35(22-25)28(36)16-9-18-34(3)4/h6-7,11-12,14-15,21,25,38H,5,8-10,13,16-20,22H2,1-4H3,(H,33,37).
What are the key properties of [4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate?
[4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate has a molecular weight of 541.71 g/mol, XLogP of 4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl] N-methylcarbamate is sourced from PubChem (CID 91300201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).