N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide

C21H27N3O2 — CID 24685063

IUPACN-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)N2CCCCCC2c2cccn2C)cc1
InChIInChI=1S/C21H27N3O2/c1-16(25)22-15-17-9-11-18(12-10-17)21(26)24-14-5-3-4-7-20(24)19-8-6-13-23(19)2/h6,8-13,20H,3-5,7,14-15H2,1-2H3,(H,22,25)
InChIKeyRYLFKWPFTLXIAU-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.42
Rot. Bonds4

About N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide

N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide (PubChem CID 24685063) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide
PubChem CID24685063
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)N2CCCCCC2c2cccn2C)cc1
InChIInChI=1S/C21H27N3O2/c1-16(25)22-15-17-9-11-18(12-10-17)21(26)24-14-5-3-4-7-20(24)19-8-6-13-23(19)2/h6,8-13,20H,3-5,7,14-15H2,1-2H3,(H,22,25)
InChIKeyRYLFKWPFTLXIAU-UHFFFAOYSA-N
XLogP3.42
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24685164
N-benzyl-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 24664542
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
N-[[4-[2-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 56825059
N-[[4-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 95569536
N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide
CID 24653757
(1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24653748
[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685143
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide
CID 24685093
N-[[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 18154932
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 97018716
N-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 18130250

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide (CID 24685063) is N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(C(=O)N2CCCCCC2c2cccn2C)cc1.
What is the InChIKey of N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide?
The InChIKey is RYLFKWPFTLXIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16(25)22-15-17-9-11-18(12-10-17)21(26)24-14-5-3-4-7-20(24)19-8-6-13-23(19)2/h6,8-13,20H,3-5,7,14-15H2,1-2H3,(H,22,25).
What are the key properties of N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide?
N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide has a molecular weight of 353.47 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide is sourced from PubChem (CID 24685063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).