1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane

C14H21Cl2N3 — CID 114086740

IUPAC1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane
SMILESCCC1CN(C)CCCN1Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C14H21Cl2N3/c1-3-12-10-18(2)7-4-8-19(12)9-11-5-6-13(15)17-14(11)16/h5-6,12H,3-4,7-10H2,1-2H3
InChIKeyHWNAQSLGUXOISD-UHFFFAOYSA-N
MW302.25 g/mol
LogP3.30
Rot. Bonds3

About 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane

1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane (PubChem CID 114086740) has the molecular formula C14H21Cl2N3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane
PubChem CID114086740
Molecular FormulaC14H21Cl2N3
Molecular Weight302.25 g/mol
Exact Mass301.11
IUPAC Name1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane
SMILESCCC1CN(C)CCCN1Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C14H21Cl2N3/c1-3-12-10-18(2)7-4-8-19(12)9-11-5-6-13(15)17-14(11)16/h5-6,12H,3-4,7-10H2,1-2H3
InChIKeyHWNAQSLGUXOISD-UHFFFAOYSA-N
XLogP3.30
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethylazepane
CID 106993927
2,6-dichloro-3-[(2-propan-2-ylpyrrolidin-1-yl)methyl]pyridine
CID 106993827
(3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]pyrrolidin-3-amine
CID 106994957
1-[(3,6-dichloro-2-pyridinyl)methyl]-2-ethylazepane
CID 104689621
1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane
CID 106993775
5-chloro-6-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]pyridin-2-amine
CID 114087556
4-chloro-6-(2-ethyl-4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
CID 114087642
[1-[(2,6-dichloro-3-pyridinyl)methyl]piperidin-4-yl]methanol
CID 106993477
1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 106993660
2,6-dichloro-3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 106993757
1-[(2,6-dichloro-3-pyridinyl)methyl]piperidin-4-ol
CID 106993424
ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane (CID 114086740) is 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane is CCC1CN(C)CCCN1Cc1ccc(Cl)nc1Cl.
What is the InChIKey of 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane?
The InChIKey is HWNAQSLGUXOISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N3/c1-3-12-10-18(2)7-4-8-19(12)9-11-5-6-13(15)17-14(11)16/h5-6,12H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane?
1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane has a molecular weight of 302.25 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichloro-3-pyridinyl)methyl]-2-ethyl-4-methyl-1,4-diazepane is sourced from PubChem (CID 114086740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).