4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide

C22H27N3O3 — CID 166257013

IUPAC4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
SMILESCOc1ccccc1N1CCCN(C(=O)CCc2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C22H27N3O3/c1-28-20-6-3-2-5-19(20)24-13-4-14-25(16-15-24)21(26)12-9-17-7-10-18(11-8-17)22(23)27/h2-3,5-8,10-11H,4,9,12-16H2,1H3,(H2,23,27)
InChIKeyUDBPBRULDNNDGF-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.47
Rot. Bonds6

About 4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide

4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide (PubChem CID 166257013) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
PubChem CID166257013
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
SMILESCOc1ccccc1N1CCCN(C(=O)CCc2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C22H27N3O3/c1-28-20-6-3-2-5-19(20)24-13-4-14-25(16-15-24)21(26)12-9-17-7-10-18(11-8-17)22(23)27/h2-3,5-8,10-11H,4,9,12-16H2,1H3,(H2,23,27)
InChIKeyUDBPBRULDNNDGF-UHFFFAOYSA-N
XLogP2.47
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N,N-dimethylbenzamide
CID 110300015
3-(3,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8867327
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 6457606
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 34318339
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8808332
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide
CID 126242055
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110688170
1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335653
1-(4-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335597
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 1208587

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide (CID 166257013) is 4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide is COc1ccccc1N1CCCN(C(=O)CCc2ccc(C(N)=O)cc2)CC1.
What is the InChIKey of 4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide?
The InChIKey is UDBPBRULDNNDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-28-20-6-3-2-5-19(20)24-13-4-14-25(16-15-24)21(26)12-9-17-7-10-18(11-8-17)22(23)27/h2-3,5-8,10-11H,4,9,12-16H2,1H3,(H2,23,27).
What are the key properties of 4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide?
4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide has a molecular weight of 381.48 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 166257013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).