4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide

C26H34FN3O3 — CID 58866799

IUPAC4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N4CCOCC4)C3)c(F)c2)cc1
InChIInChI=1S/C26H34FN3O3/c1-3-4-15-33-23-8-5-20(6-9-23)26(31)28(2)21-7-10-25(24(27)18-21)30-12-11-22(19-30)29-13-16-32-17-14-29/h5-10,18,22H,3-4,11-17,19H2,1-2H3
InChIKeyCXXORWDMDFAYMN-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.19
Rot. Bonds8

About 4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide

4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide (PubChem CID 58866799) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is 4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide
PubChem CID58866799
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Name4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N4CCOCC4)C3)c(F)c2)cc1
InChIInChI=1S/C26H34FN3O3/c1-3-4-15-33-23-8-5-20(6-9-23)26(31)28(2)21-7-10-25(24(27)18-21)30-12-11-22(19-30)29-13-16-32-17-14-29/h5-10,18,22H,3-4,11-17,19H2,1-2H3
InChIKeyCXXORWDMDFAYMN-UHFFFAOYSA-N
XLogP4.19
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.19
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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Related Compounds

4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
CID 58867215
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159589236
N-[4-[3-[acetyl-(3,3-difluorocyclobutyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
CID 58866466
4-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3-fluoro-N-methylbenzamide
CID 58867572
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen
CID 157276516
N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
CID 58867688
N-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
CID 59558154
5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen
CID 161415535
N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
CID 59558080
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
CID 58867425
4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 21105482
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866556

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide?
The IUPAC name of 4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide (CID 58866799) is 4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide?
The canonical SMILES for 4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide is CCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N4CCOCC4)C3)c(F)c2)cc1.
What is the InChIKey of 4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide?
The InChIKey is CXXORWDMDFAYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-3-4-15-33-23-8-5-20(6-9-23)26(31)28(2)21-7-10-25(24(27)18-21)30-12-11-22(19-30)29-13-16-32-17-14-29/h5-10,18,22H,3-4,11-17,19H2,1-2H3.
What are the key properties of 4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide?
4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide has a molecular weight of 455.57 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide is sourced from PubChem (CID 58866799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).