ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate

C26H31ClN4O2 — CID 25327558

IUPACethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H31ClN4O2/c1-3-33-26(32)31-14-12-30(13-15-31)25-22(17-21-16-19(2)4-9-24(21)29-25)18-28-11-10-20-5-7-23(27)8-6-20/h4-9,16-17,28H,3,10-15,18H2,1-2H3
InChIKeyCYPGMCBZECLTLH-UHFFFAOYSA-N
MW467.01 g/mol
LogP4.81
Rot. Bonds7

About ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate

ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate (PubChem CID 25327558) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate
PubChem CID25327558
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC Nameethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H31ClN4O2/c1-3-33-26(32)31-14-12-30(13-15-31)25-22(17-21-16-19(2)4-9-24(21)29-25)18-28-11-10-20-5-7-23(27)8-6-20/h4-9,16-17,28H,3,10-15,18H2,1-2H3
InChIKeyCYPGMCBZECLTLH-UHFFFAOYSA-N
XLogP4.81
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[6-methyl-3-[(2-phenylpropylamino)methyl]quinolin-2-yl]piperazine-1-carboxylate
CID 45238340
1-[4-[7-chloro-3-[[2-(2-fluorophenyl)ethylamino]methyl]quinolin-2-yl]piperazin-1-yl]ethanone
CID 26318707
ethyl 4-[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]piperazine-1-carboxylate
CID 25036116
ethyl 4-[7-chloro-3-[[cyclopropyl-(2-thiophen-3-ylacetyl)amino]methyl]quinolin-2-yl]piperazine-1-carboxylate
CID 29219099
4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 70535745
1-O-ethyl 4-O-[2-(4-methylphenyl)ethyl] piperazine-1,4-dicarboxylate
CID 6735988
1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 166485394
ethyl 4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]piperidine-1-carboxylate
CID 109000410
ethyl 4-(7-tert-butyl-2-chloroquinazolin-4-yl)piperazine-1-carboxylate
CID 86633459
2-[2-(4-chlorophenyl)ethylamino]-N-(4-methylphenyl)acetamide
CID 60647462
ethyl 4-[2-(4-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate
CID 108891194
2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109002819

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate (CID 25327558) is ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNCCc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate?
The InChIKey is CYPGMCBZECLTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-3-33-26(32)31-14-12-30(13-15-31)25-22(17-21-16-19(2)4-9-24(21)29-25)18-28-11-10-20-5-7-23(27)8-6-20/h4-9,16-17,28H,3,10-15,18H2,1-2H3.
What are the key properties of ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate?
ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate has a molecular weight of 467.01 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 25327558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).