ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate

C18H19ClN2O2 — CID 118037309

IUPACethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2cc(Cl)nc3c2CCC3)cc1
InChIInChI=1S/C18H19ClN2O2/c1-2-23-18(22)10-12-6-8-13(9-7-12)20-16-11-17(19)21-15-5-3-4-14(15)16/h6-9,11H,2-5,10H2,1H3,(H,20,21)
InChIKeyIBWLLSLXDJDVBO-UHFFFAOYSA-N
MW330.82 g/mol
LogP4.07
Rot. Bonds5

About ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate

ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate (PubChem CID 118037309) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate
PubChem CID118037309
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Nameethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2cc(Cl)nc3c2CCC3)cc1
InChIInChI=1S/C18H19ClN2O2/c1-2-23-18(22)10-12-6-8-13(9-7-12)20-16-11-17(19)21-15-5-3-4-14(15)16/h6-9,11H,2-5,10H2,1H3,(H,20,21)
InChIKeyIBWLLSLXDJDVBO-UHFFFAOYSA-N
XLogP4.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[[6-(5-chlorothiophen-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate
CID 90112613
ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate
CID 90112555
2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetohydrazide
CID 163659362
1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one
CID 161151882
2-[4-[[2-(furan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide
CID 90338497
ethyl 2-[4-[[2-(cyclohexen-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]phenyl]acetate
CID 159936269
ethyl 2-[4-[(2-cyclopentyloxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)methyl]phenyl]acetate
CID 149470316
ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
CID 71625094
methyl 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenoxy]acetate
CID 90112439
dicesium;ethyl 4-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoate;carbonate
CID 162143477
2-(5-chlorothiophen-2-yl)-N-(4-prop-2-ynylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-amine
CID 121341237
2-[4-[[2-[3,5-bis(4-amino-2-oxopyrimidin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]acetamide
CID 167222205

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate (CID 118037309) is ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate is CCOC(=O)Cc1ccc(Nc2cc(Cl)nc3c2CCC3)cc1.
What is the InChIKey of ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate?
The InChIKey is IBWLLSLXDJDVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c1-2-23-18(22)10-12-6-8-13(9-7-12)20-16-11-17(19)21-15-5-3-4-14(15)16/h6-9,11H,2-5,10H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate?
ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate has a molecular weight of 330.82 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate is sourced from PubChem (CID 118037309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).