2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide

C24H30BrN3O3 — CID 55830813

IUPAC2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2ccccc2Oc2cccc(Br)c2)CC1
InChIInChI=1S/C24H30BrN3O3/c1-3-27(4-2)23(29)18-26-13-8-14-28(16-15-26)24(30)21-11-5-6-12-22(21)31-20-10-7-9-19(25)17-20/h5-7,9-12,17H,3-4,8,13-16,18H2,1-2H3
InChIKeyPZYHYZFEMGRFSQ-UHFFFAOYSA-N
MW488.43 g/mol
LogP4.26
Rot. Bonds7

About 2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide

2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide (PubChem CID 55830813) has the molecular formula C24H30BrN3O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is 2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
PubChem CID55830813
Molecular FormulaC24H30BrN3O3
Molecular Weight488.43 g/mol
Exact Mass487.15
IUPAC Name2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2ccccc2Oc2cccc(Br)c2)CC1
InChIInChI=1S/C24H30BrN3O3/c1-3-27(4-2)23(29)18-26-13-8-14-28(16-15-26)24(30)21-11-5-6-12-22(21)31-20-10-7-9-19(25)17-20/h5-7,9-12,17H,3-4,8,13-16,18H2,1-2H3
InChIKeyPZYHYZFEMGRFSQ-UHFFFAOYSA-N
XLogP4.26
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-aminopiperidin-1-yl)-[2-(3-bromophenoxy)phenyl]methanone;hydrochloride
CID 119380458
N,N-diethyl-2-[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55829907
[2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613114
2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 136576533
N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 78863289
(3-bromophenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 108533598
2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824100
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 95751553
1-[2-(3-bromophenoxy)benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55974223
N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide
CID 55631894
2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55631626
[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
CID 4981271

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide (CID 55830813) is 2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CCCN(C(=O)c2ccccc2Oc2cccc(Br)c2)CC1.
What is the InChIKey of 2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The InChIKey is PZYHYZFEMGRFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O3/c1-3-27(4-2)23(29)18-26-13-8-14-28(16-15-26)24(30)21-11-5-6-12-22(21)31-20-10-7-9-19(25)17-20/h5-7,9-12,17H,3-4,8,13-16,18H2,1-2H3.
What are the key properties of 2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide has a molecular weight of 488.43 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-bromophenoxy)benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 55830813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).