1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane

C16H26ClN3 — CID 107875541

IUPAC1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane
SMILESCC(C)(C)c1ccc(N2CCCN(CCCl)CC2)nc1
InChIInChI=1S/C16H26ClN3/c1-16(2,3)14-5-6-15(18-13-14)20-9-4-8-19(10-7-17)11-12-20/h5-6,13H,4,7-12H2,1-3H3
InChIKeyGWWNTXXDAQJHFD-UHFFFAOYSA-N
MW295.86 g/mol
LogP3.13
Rot. Bonds3

About 1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane

1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane (PubChem CID 107875541) has the molecular formula C16H26ClN3 and a molecular weight of 295.86 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane
PubChem CID107875541
Molecular FormulaC16H26ClN3
Molecular Weight295.86 g/mol
Exact Mass295.18
IUPAC Name1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane
SMILESCC(C)(C)c1ccc(N2CCCN(CCCl)CC2)nc1
InChIInChI=1S/C16H26ClN3/c1-16(2,3)14-5-6-15(18-13-14)20-9-4-8-19(10-7-17)11-12-20/h5-6,13H,4,7-12H2,1-3H3
InChIKeyGWWNTXXDAQJHFD-UHFFFAOYSA-N
XLogP3.13
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.86
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-2-pyridinyl)-4-ethylpiperazine
CID 59019183
1-(5-tert-butyl-2-pyridinyl)-4-methylpiperazine
CID 58798727
1-(5-tert-butyl-2-pyridinyl)-4-[2-(2-methylpropoxy)ethyl]piperazine
CID 153436946
2-(6-pyrrolidin-1-yl-3-pyridinyl)propan-2-amine
CID 96861611
3-[4-(5-tert-butyl-2-pyridinyl)piperazin-1-yl]-2-methylpropan-1-amine
CID 107874264
5-tert-butyl-2-[4-(2-chloroethoxy)piperidin-1-yl]pyridine
CID 107875613
2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 113390959
N,N-dimethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
CID 174557120
1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane
CID 104606670
N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane
CID 55184602
1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane
CID 63587438

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane?
The IUPAC name of 1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane (CID 107875541) is 1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane?
The canonical SMILES for 1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane is CC(C)(C)c1ccc(N2CCCN(CCCl)CC2)nc1.
What is the InChIKey of 1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane?
The InChIKey is GWWNTXXDAQJHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3/c1-16(2,3)14-5-6-15(18-13-14)20-9-4-8-19(10-7-17)11-12-20/h5-6,13H,4,7-12H2,1-3H3.
What are the key properties of 1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane?
1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane has a molecular weight of 295.86 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane is sourced from PubChem (CID 107875541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).