(2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone

C14H19Cl2N3O2 — CID 106993356

IUPAC(2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCOCCN1CCCN(C(=O)c2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C14H19Cl2N3O2/c1-21-10-9-18-5-2-6-19(8-7-18)14(20)11-3-4-12(15)17-13(11)16/h3-4H,2,5-10H2,1H3
InChIKeyBPBHKGYJCLXRSE-UHFFFAOYSA-N
MW332.23 g/mol
LogP2.18
Rot. Bonds4

About (2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone

(2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 106993356) has the molecular formula C14H19Cl2N3O2 and a molecular weight of 332.23 g/mol. Its IUPAC name is (2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID106993356
Molecular FormulaC14H19Cl2N3O2
Molecular Weight332.23 g/mol
Exact Mass331.09
IUPAC Name(2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCOCCN1CCCN(C(=O)c2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C14H19Cl2N3O2/c1-21-10-9-18-5-2-6-19(8-7-18)14(20)11-3-4-12(15)17-13(11)16/h3-4H,2,5-10H2,1H3
InChIKeyBPBHKGYJCLXRSE-UHFFFAOYSA-N
XLogP2.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2,4-dichlorophenyl)-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 52541764
(2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 103853554
(6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 103916899
(4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone
CID 106993762
(2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 61292545
(2,6-dichloro-3-pyridinyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 106993810
(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 113228669
1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 106993660
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 104897534
(4-cyclopropylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone
CID 106993357
(6-chloro-2-methyl-3-pyridinyl)-piperidin-1-ylmethanone
CID 168678066
(2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 96510176

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone (CID 106993356) is (2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone is COCCN1CCCN(C(=O)c2ccc(Cl)nc2Cl)CC1.
What is the InChIKey of (2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is BPBHKGYJCLXRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O2/c1-21-10-9-18-5-2-6-19(8-7-18)14(20)11-3-4-12(15)17-13(11)16/h3-4H,2,5-10H2,1H3.
What are the key properties of (2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
(2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 332.23 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 106993356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).