2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide

C25H33FN4O — CID 112839499

IUPAC2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide
SMILESO=C(CN1CCCCCC1)Nc1ccc(NCc2c(F)cccc2N2CCCC2)cc1
InChIInChI=1S/C25H33FN4O/c26-23-8-7-9-24(30-16-5-6-17-30)22(23)18-27-20-10-12-21(13-11-20)28-25(31)19-29-14-3-1-2-4-15-29/h7-13,27H,1-6,14-19H2,(H,28,31)
InChIKeyCAZJTMWJBHIQRA-UHFFFAOYSA-N
MW424.56 g/mol
LogP4.85
Rot. Bonds7

About 2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide

2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide (PubChem CID 112839499) has the molecular formula C25H33FN4O and a molecular weight of 424.56 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide
PubChem CID112839499
Molecular FormulaC25H33FN4O
Molecular Weight424.56 g/mol
Exact Mass424.26
IUPAC Name2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide
SMILESO=C(CN1CCCCCC1)Nc1ccc(NCc2c(F)cccc2N2CCCC2)cc1
InChIInChI=1S/C25H33FN4O/c26-23-8-7-9-24(30-16-5-6-17-30)22(23)18-27-20-10-12-21(13-11-20)28-25(31)19-29-14-3-1-2-4-15-29/h7-13,27H,1-6,14-19H2,(H,28,31)
InChIKeyCAZJTMWJBHIQRA-UHFFFAOYSA-N
XLogP4.85
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]-N-propylbenzamide
CID 131962928
2-[4-(2-acetyl-3-fluorophenyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 55431961
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4818382
N-(4-acetylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 171668840
2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide
CID 53323507
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814408
N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 27150835
N-[4-(4-methylsulfanylanilino)phenyl]-2-piperidin-1-ylacetamide
CID 169412134
2-(azepan-1-yl)-N-[4-[(2,4-dimethylphenyl)methylamino]phenyl]acetamide
CID 112839494
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16576216
2,2-dimethyl-N-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]propanamide
CID 858395
2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenoxy]phenyl]acetamide
CID 647483

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide (CID 112839499) is 2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide is O=C(CN1CCCCCC1)Nc1ccc(NCc2c(F)cccc2N2CCCC2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide?
The InChIKey is CAZJTMWJBHIQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O/c26-23-8-7-9-24(30-16-5-6-17-30)22(23)18-27-20-10-12-21(13-11-20)28-25(31)19-29-14-3-1-2-4-15-29/h7-13,27H,1-6,14-19H2,(H,28,31).
What are the key properties of 2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide?
2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide has a molecular weight of 424.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[4-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]phenyl]acetamide is sourced from PubChem (CID 112839499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).