1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one

C19H28N2O3 — CID 110797234

IUPAC1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)Cc2cccc(OC)c2)CC1
InChIInChI=1S/C19H28N2O3/c1-3-4-9-18(22)20-10-6-11-21(13-12-20)19(23)15-16-7-5-8-17(14-16)24-2/h5,7-8,14H,3-4,6,9-13,15H2,1-2H3
InChIKeyWVNUBBKZKXMYJR-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.49
Rot. Bonds6

About 1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one

1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 110797234) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
PubChem CID110797234
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)Cc2cccc(OC)c2)CC1
InChIInChI=1S/C19H28N2O3/c1-3-4-9-18(22)20-10-6-11-21(13-12-20)19(23)15-16-7-5-8-17(14-16)24-2/h5,7-8,14H,3-4,6,9-13,15H2,1-2H3
InChIKeyWVNUBBKZKXMYJR-UHFFFAOYSA-N
XLogP2.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-1-(4-propyl-1,4-diazepan-1-yl)ethanone
CID 56822423
4-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119306920
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563
1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]pentan-1-one
CID 110412296
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806647
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
5-(3-methoxyphenyl)-1-piperidin-1-ylpentan-1-one
CID 56974731
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 51093616

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one (CID 110797234) is 1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(C(=O)Cc2cccc(OC)c2)CC1.
What is the InChIKey of 1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is WVNUBBKZKXMYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-3-4-9-18(22)20-10-6-11-21(13-12-20)19(23)15-16-7-5-8-17(14-16)24-2/h5,7-8,14H,3-4,6,9-13,15H2,1-2H3.
What are the key properties of 1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 332.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 110797234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).