ethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate

C18H20ClN3O2 — CID 156874853

IUPACethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate
SMILESCCOC(=O)C(C#N)CCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H20ClN3O2/c1-2-24-18(23)13(12-20)5-3-4-9-21-16-8-10-22-17-11-14(19)6-7-15(16)17/h6-8,10-11,13H,2-5,9H2,1H3,(H,21,22)
InChIKeyHGVXCASHJZRADA-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.17
Rot. Bonds8

About ethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate

ethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate (PubChem CID 156874853) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is ethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate.

Molecular Properties

Compound Nameethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate
PubChem CID156874853
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Nameethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate
SMILESCCOC(=O)C(C#N)CCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H20ClN3O2/c1-2-24-18(23)13(12-20)5-3-4-9-21-16-8-10-22-17-11-14(19)6-7-15(16)17/h6-8,10-11,13H,2-5,9H2,1H3,(H,21,22)
InChIKeyHGVXCASHJZRADA-UHFFFAOYSA-N
XLogP4.17
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(7-chloroquinolin-4-yl)amino]butyl]butanamide
CID 42743564
N-butyl-7-chloroquinolin-4-amine
CID 10037042
5-[(7-chloroquinolin-4-yl)amino]pentanamide
CID 106238925
tert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 44544673
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
N-[6-[(7-chloroquinolin-4-yl)amino]hexyl]hexanamide
CID 42705893
6-[(7-chloroquinolin-4-yl)amino]hexan-1-ol;hydrochloride
CID 21424794
3-[(7-chloroquinolin-4-yl)amino]-N-propylpropanamide
CID 61065277
3-[(7-chloroquinolin-4-yl)amino]-N,N-diethylpropanamide
CID 60926754
N-(2-butoxyethyl)-7-chloroquinolin-4-amine
CID 61175681
4-[(7-chloroquinolin-4-yl)amino]butyl nitrate
CID 54051305
N-butyl-2-[(7-chloroquinolin-4-yl)amino]acetamide;hydrochloride
CID 12742474

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate?
The IUPAC name of ethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate (CID 156874853) is ethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate.
What is the SMILES notation for ethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate?
The canonical SMILES for ethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate is CCOC(=O)C(C#N)CCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of ethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate?
The InChIKey is HGVXCASHJZRADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-2-24-18(23)13(12-20)5-3-4-9-21-16-8-10-22-17-11-14(19)6-7-15(16)17/h6-8,10-11,13H,2-5,9H2,1H3,(H,21,22).
What are the key properties of ethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate?
ethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate has a molecular weight of 345.83 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(7-chloroquinolin-4-yl)amino]-2-cyanohexanoate is sourced from PubChem (CID 156874853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).