1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one

C14H22BrN3O — CID 82907733

IUPAC1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one
SMILESO=c1ccccn1CCN1CCCN(CCBr)CC1
InChIInChI=1S/C14H22BrN3O/c15-5-9-16-6-3-7-17(11-10-16)12-13-18-8-2-1-4-14(18)19/h1-2,4,8H,3,5-7,9-13H2
InChIKeyNVNGYISXGYTDKP-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.25
Rot. Bonds5

About 1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one

1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one (PubChem CID 82907733) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one
PubChem CID82907733
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one
SMILESO=c1ccccn1CCN1CCCN(CCBr)CC1
InChIInChI=1S/C14H22BrN3O/c15-5-9-16-6-3-7-17(11-10-16)12-13-18-8-2-1-4-14(18)19/h1-2,4,8H,3,5-7,9-13H2
InChIKeyNVNGYISXGYTDKP-UHFFFAOYSA-N
XLogP1.25
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one
CID 82898587
1-[2-[4-(3-aminopropyl)piperazin-1-yl]ethyl]pyridin-2-one
CID 82897279
1-[2-(4-chloropiperidin-1-yl)ethyl]pyridin-2-one
CID 82907199
3-methyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-3-carboxylic acid
CID 82907174
1-[2-(3-bromopropylamino)ethyl]pyridin-2-one
CID 82907735
1-methyl-4-[[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]methyl]pyridin-2-one
CID 146125264
1-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]pyridin-2-one
CID 82897538
1-[2-(3-hydroxy-3-methylpiperidin-1-yl)ethyl]pyridin-2-one
CID 113343955
2-methyl-2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]propanethioamide
CID 82898824
2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanenitrile
CID 82897600
1-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]pyridin-2-one
CID 82907517
1-[2-[3-(1-aminoethyl)piperidin-1-yl]ethyl]pyridin-2-one
CID 82898009

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one?
The IUPAC name of 1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one (CID 82907733) is 1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one is O=c1ccccn1CCN1CCCN(CCBr)CC1.
What is the InChIKey of 1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one?
The InChIKey is NVNGYISXGYTDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c15-5-9-16-6-3-7-17(11-10-16)12-13-18-8-2-1-4-14(18)19/h1-2,4,8H,3,5-7,9-13H2.
What are the key properties of 1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one?
1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one has a molecular weight of 328.25 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one is sourced from PubChem (CID 82907733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).