2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine

C15H22ClN3 — CID 113390959

IUPAC2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine
SMILESClCCN1CCCN(c2ccc3c(n2)CCC3)CC1
InChIInChI=1S/C15H22ClN3/c16-7-10-18-8-2-9-19(12-11-18)15-6-5-13-3-1-4-14(13)17-15/h5-6H,1-4,7-12H2
InChIKeyFLQQADKEIVWWQM-UHFFFAOYSA-N
MW279.81 g/mol
LogP2.32
Rot. Bonds3

About 2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine

2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine (PubChem CID 113390959) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine
PubChem CID113390959
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine
SMILESClCCN1CCCN(c2ccc3c(n2)CCC3)CC1
InChIInChI=1S/C15H22ClN3/c16-7-10-18-8-2-9-19(12-11-18)15-6-5-13-3-1-4-14(13)17-15/h5-6H,1-4,7-12H2
InChIKeyFLQQADKEIVWWQM-UHFFFAOYSA-N
XLogP2.32
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 52.32
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-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane
CID 63587438
1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane
CID 107875541
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-N-ethylpiperidin-4-amine
CID 113390762
4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine
CID 63392077
2-(azetidin-1-yl)-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine
CID 118974412
3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
CID 133322524
1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane
CID 66331346
6-benzyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-1,6-naphthyridine
CID 22335156
1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane
CID 55184602
1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane
CID 104606670
2-(chloromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 122650556
4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine
CID 113446615

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine?
The IUPAC name of 2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine (CID 113390959) is 2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine.
What is the SMILES notation for 2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine?
The canonical SMILES for 2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine is ClCCN1CCCN(c2ccc3c(n2)CCC3)CC1.
What is the InChIKey of 2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine?
The InChIKey is FLQQADKEIVWWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c16-7-10-18-8-2-9-19(12-11-18)15-6-5-13-3-1-4-14(13)17-15/h5-6H,1-4,7-12H2.
What are the key properties of 2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine?
2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine has a molecular weight of 279.81 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine is sourced from PubChem (CID 113390959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).