N-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine

C21H23ClN2 — CID 129028952

IUPACN-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine
SMILESC=C/C(=C\N(C)C1CCCC1)c1cc(Cl)c2ccc(C=C)cc2n1
InChIInChI=1S/C21H23ClN2/c1-4-15-10-11-18-19(22)13-20(23-21(18)12-15)16(5-2)14-24(3)17-8-6-7-9-17/h4-5,10-14,17H,1-2,6-9H2,3H3/b16-14+
InChIKeyBWFVRVGMICYNJN-JQIJEIRASA-N
MW338.88 g/mol
LogP5.93
Rot. Bonds5

About N-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine

N-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine (PubChem CID 129028952) has the molecular formula C21H23ClN2 and a molecular weight of 338.88 g/mol. Its IUPAC name is N-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine.

Molecular Properties

Compound NameN-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine
PubChem CID129028952
Molecular FormulaC21H23ClN2
Molecular Weight338.88 g/mol
Exact Mass338.15
IUPAC NameN-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine
SMILESC=C/C(=C\N(C)C1CCCC1)c1cc(Cl)c2ccc(C=C)cc2n1
InChIInChI=1S/C21H23ClN2/c1-4-15-10-11-18-19(22)13-20(23-21(18)12-15)16(5-2)14-24(3)17-8-6-7-9-17/h4-5,10-14,17H,1-2,6-9H2,3H3/b16-14+
InChIKeyBWFVRVGMICYNJN-JQIJEIRASA-N
XLogP5.93
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.88
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-1-methylhydrazine
CID 145292511
4-chloro-2-cyclopropyl-7-ethenylquinoline
CID 129029227
5-(4-chloro-7-ethenylquinolin-2-yl)-3-ethenyl-N,N-dimethylpyridin-2-amine
CID 129029246
4-chloro-N-(cyclobutylmethyl)-N-methylquinoline-2-carboxamide
CID 63375737
4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-ethenylquinoline
CID 145292580
4-chloro-7-ethenyl-2-[4-(1-pyrrolidin-1-ylethyl)phenyl]quinoline
CID 145292266
9-chloro-6-ethenyl-1,2,3,4-tetrahydroacridin-2-amine
CID 145292701
4-chloro-7-ethenyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)quinoline
CID 129029224
7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline
CID 145292884
4-chloro-N-(cyclopentylmethyl)quinoline-2-carboxamide
CID 63376122
cyclopentylmethyl 4-chloroquinoline-2-carboxylate
CID 66323375
4-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-7-methoxyquinoline
CID 142258405

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine?
The IUPAC name of N-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine (CID 129028952) is N-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine.
What is the SMILES notation for N-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine?
The canonical SMILES for N-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine is C=C/C(=C\N(C)C1CCCC1)c1cc(Cl)c2ccc(C=C)cc2n1.
What is the InChIKey of N-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine?
The InChIKey is BWFVRVGMICYNJN-JQIJEIRASA-N. The full InChI is InChI=1S/C21H23ClN2/c1-4-15-10-11-18-19(22)13-20(23-21(18)12-15)16(5-2)14-24(3)17-8-6-7-9-17/h4-5,10-14,17H,1-2,6-9H2,3H3/b16-14+.
What are the key properties of N-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine?
N-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine has a molecular weight of 338.88 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-(4-chloro-7-ethenylquinolin-2-yl)buta-1,3-dienyl]-N-methylcyclopentanamine is sourced from PubChem (CID 129028952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).