4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide

C28H41FN4O2 — CID 58867215

IUPAC4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)CCCN(C)C)C3)c(F)c2)cc1
InChIInChI=1S/C28H41FN4O2/c1-6-7-19-35-25-12-9-22(10-13-25)28(34)32(5)23-11-14-27(26(29)20-23)33-18-15-24(21-33)31(4)17-8-16-30(2)3/h9-14,20,24H,6-8,15-19,21H2,1-5H3
InChIKeyGGSTXCJUZPBTDW-UHFFFAOYSA-N
MW484.66 g/mol
LogP4.74
Rot. Bonds12

About 4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide

4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide (PubChem CID 58867215) has the molecular formula C28H41FN4O2 and a molecular weight of 484.66 g/mol. Its IUPAC name is 4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
PubChem CID58867215
Molecular FormulaC28H41FN4O2
Molecular Weight484.66 g/mol
Exact Mass484.32
IUPAC Name4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)CCCN(C)C)C3)c(F)c2)cc1
InChIInChI=1S/C28H41FN4O2/c1-6-7-19-35-25-12-9-22(10-13-25)28(34)32(5)23-11-14-27(26(29)20-23)33-18-15-24(21-33)31(4)17-8-16-30(2)3/h9-14,20,24H,6-8,15-19,21H2,1-5H3
InChIKeyGGSTXCJUZPBTDW-UHFFFAOYSA-N
XLogP4.74
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
The IUPAC name of 4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide (CID 58867215) is 4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide.
What is the SMILES notation for 4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
The canonical SMILES for 4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide is CCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)CCCN(C)C)C3)c(F)c2)cc1.
What is the InChIKey of 4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
The InChIKey is GGSTXCJUZPBTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN4O2/c1-6-7-19-35-25-12-9-22(10-13-25)28(34)32(5)23-11-14-27(26(29)20-23)33-18-15-24(21-33)31(4)17-8-16-30(2)3/h9-14,20,24H,6-8,15-19,21H2,1-5H3.
What are the key properties of 4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide has a molecular weight of 484.66 g/mol, XLogP of 4.74, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide is sourced from PubChem (CID 58867215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).