2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C23H35N3O2 — CID 131909615

IUPAC2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(CN2CCCN(C3CCCC3)CC2)cc1)N1CCCC1
InChIInChI=1S/C23H35N3O2/c27-23(26-13-3-4-14-26)19-28-22-10-8-20(9-11-22)18-24-12-5-15-25(17-16-24)21-6-1-2-7-21/h8-11,21H,1-7,12-19H2
InChIKeyTXFTZXFWIQJQFE-UHFFFAOYSA-N
MW385.55 g/mol
LogP3.14
Rot. Bonds6

About 2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 131909615) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID131909615
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(CN2CCCN(C3CCCC3)CC2)cc1)N1CCCC1
InChIInChI=1S/C23H35N3O2/c27-23(26-13-3-4-14-26)19-28-22-10-8-20(9-11-22)18-24-12-5-15-25(17-16-24)21-6-1-2-7-21/h8-11,21H,1-7,12-19H2
InChIKeyTXFTZXFWIQJQFE-UHFFFAOYSA-N
XLogP3.14
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 138380921
1-(4-cyclopentylpiperazin-1-yl)-2-(4-ethoxyphenoxy)ethanone
CID 134020442
2-(4-chlorophenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868491
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
CID 2881105
1-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878195
1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 17385067
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 46422165
[1-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 29213317
4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342765
4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 51090889
2-[4-(4-methylphenoxy)phenoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 56551157

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 131909615) is 2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone is O=C(COc1ccc(CN2CCCN(C3CCCC3)CC2)cc1)N1CCCC1.
What is the InChIKey of 2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is TXFTZXFWIQJQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c27-23(26-13-3-4-14-26)19-28-22-10-8-20(9-11-22)18-24-12-5-15-25(17-16-24)21-6-1-2-7-21/h8-11,21H,1-7,12-19H2.
What are the key properties of 2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 385.55 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 131909615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).