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

C22H31N3O3 — CID 138380921

IUPAC2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(CN2CCCN(C(=O)C3CC3)CC2)cc1)N1CCCC1
InChIInChI=1S/C22H31N3O3/c26-21(24-11-1-2-12-24)17-28-20-8-4-18(5-9-20)16-23-10-3-13-25(15-14-23)22(27)19-6-7-19/h4-5,8-9,19H,1-3,6-7,10-17H2
InChIKeyICLYYELENCWOKF-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.13
Rot. Bonds6

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

2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 138380921) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID138380921
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(CN2CCCN(C(=O)C3CC3)CC2)cc1)N1CCCC1
InChIInChI=1S/C22H31N3O3/c26-21(24-11-1-2-12-24)17-28-20-8-4-18(5-9-20)16-23-10-3-13-25(15-14-23)22(27)19-6-7-19/h4-5,8-9,19H,1-3,6-7,10-17H2
InChIKeyICLYYELENCWOKF-UHFFFAOYSA-N
XLogP2.13
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 131909615
2-(4-ethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026639
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 110798942
1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 46422165
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 55856431
1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55909848
1-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55630806
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342765
cyclopropyl-[4-(naphthalen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165434097
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 138380921) is 2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is O=C(COc1ccc(CN2CCCN(C(=O)C3CC3)CC2)cc1)N1CCCC1.
What is the InChIKey of 2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is ICLYYELENCWOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c26-21(24-11-1-2-12-24)17-28-20-8-4-18(5-9-20)16-23-10-3-13-25(15-14-23)22(27)19-6-7-19/h4-5,8-9,19H,1-3,6-7,10-17H2.
What are the key properties of 2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 385.51 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 138380921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).