N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen

C25H36FN3O2 — CID 157276516

IUPACN-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen
SMILESCC(C)CCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)C)C3)c(F)c2)cc1.[H][H]
InChIInChI=1S/C25H34FN3O2.H2/c1-18(2)13-15-31-22-9-6-19(7-10-22)25(30)28(5)20-8-11-24(23(26)16-20)29-14-12-21(17-29)27(3)4;/h6-11,16,18,21H,12-15,17H2,1-5H3;1H
InChIKeyAZEBVQOJRZFRPE-UHFFFAOYSA-N
MW429.58 g/mol
LogP4.91
Rot. Bonds8

About N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen (PubChem CID 157276516) has the molecular formula C25H36FN3O2 and a molecular weight of 429.58 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen
PubChem CID157276516
Molecular FormulaC25H36FN3O2
Molecular Weight429.58 g/mol
Exact Mass429.28
IUPAC NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen
SMILESCC(C)CCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)C)C3)c(F)c2)cc1.[H][H]
InChIInChI=1S/C25H34FN3O2.H2/c1-18(2)13-15-31-22-9-6-19(7-10-22)25(30)28(5)20-8-11-24(23(26)16-20)29-14-12-21(17-29)27(3)4;/h6-11,16,18,21H,12-15,17H2,1-5H3;1H
InChIKeyAZEBVQOJRZFRPE-UHFFFAOYSA-N
XLogP4.91
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen?
The IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen (CID 157276516) is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen.
What is the SMILES notation for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen?
The canonical SMILES for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen is CC(C)CCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)C)C3)c(F)c2)cc1.[H][H].
What is the InChIKey of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen?
The InChIKey is AZEBVQOJRZFRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2.H2/c1-18(2)13-15-31-22-9-6-19(7-10-22)25(30)28(5)20-8-11-24(23(26)16-20)29-14-12-21(17-29)27(3)4;/h6-11,16,18,21H,12-15,17H2,1-5H3;1H.
What are the key properties of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen?
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen has a molecular weight of 429.58 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen is sourced from PubChem (CID 157276516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).