4-butoxy-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide

C24H31ClFN3O2 — CID 58867250

IUPAC4-butoxy-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)C)C3)c(F)c2)c(Cl)c1
InChIInChI=1S/C24H31ClFN3O2/c1-5-6-13-31-19-8-9-20(21(25)15-19)24(30)28(4)17-7-10-23(22(26)14-17)29-12-11-18(16-29)27(2)3/h7-10,14-15,18H,5-6,11-13,16H2,1-4H3
InChIKeyMECIDYYSDNLQEF-UHFFFAOYSA-N
MW447.98 g/mol
LogP5.07
Rot. Bonds8

About 4-butoxy-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide

4-butoxy-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide (PubChem CID 58867250) has the molecular formula C24H31ClFN3O2 and a molecular weight of 447.98 g/mol. Its IUPAC name is 4-butoxy-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-butoxy-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
PubChem CID58867250
Molecular FormulaC24H31ClFN3O2
Molecular Weight447.98 g/mol
Exact Mass447.21
IUPAC Name4-butoxy-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)C)C3)c(F)c2)c(Cl)c1
InChIInChI=1S/C24H31ClFN3O2/c1-5-6-13-31-19-8-9-20(21(25)15-19)24(30)28(4)17-7-10-23(22(26)14-17)29-12-11-18(16-29)27(2)3/h7-10,14-15,18H,5-6,11-13,16H2,1-4H3
InChIKeyMECIDYYSDNLQEF-UHFFFAOYSA-N
XLogP5.07
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.98
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
The IUPAC name of 4-butoxy-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide (CID 58867250) is 4-butoxy-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide.
What is the SMILES notation for 4-butoxy-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
The canonical SMILES for 4-butoxy-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide is CCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)C)C3)c(F)c2)c(Cl)c1.
What is the InChIKey of 4-butoxy-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
The InChIKey is MECIDYYSDNLQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN3O2/c1-5-6-13-31-19-8-9-20(21(25)15-19)24(30)28(4)17-7-10-23(22(26)14-17)29-12-11-18(16-29)27(2)3/h7-10,14-15,18H,5-6,11-13,16H2,1-4H3.
What are the key properties of 4-butoxy-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
4-butoxy-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide has a molecular weight of 447.98 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-chloro-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide is sourced from PubChem (CID 58867250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).