methyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate

C22H27N3O3 — CID 42962724

IUPACmethyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)NCCN2c3ccccc3CCC2C)cc1
InChIInChI=1S/C22H27N3O3/c1-16-7-10-18-5-3-4-6-20(18)25(16)14-13-23-22(27)24-15-17-8-11-19(12-9-17)21(26)28-2/h3-6,8-9,11-12,16H,7,10,13-15H2,1-2H3,(H2,23,24,27)
InChIKeyFALQXJPYAJRZGA-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.11
Rot. Bonds6

About methyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate

methyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate (PubChem CID 42962724) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate
PubChem CID42962724
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)NCCN2c3ccccc3CCC2C)cc1
InChIInChI=1S/C22H27N3O3/c1-16-7-10-18-5-3-4-6-20(18)25(16)14-13-23-22(27)24-15-17-8-11-19(12-9-17)21(26)28-2/h3-6,8-9,11-12,16H,7,10,13-15H2,1-2H3,(H2,23,24,27)
InChIKeyFALQXJPYAJRZGA-UHFFFAOYSA-N
XLogP3.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate (CID 42962724) is methyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)NCCN2c3ccccc3CCC2C)cc1.
What is the InChIKey of methyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate?
The InChIKey is FALQXJPYAJRZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-7-10-18-5-3-4-6-20(18)25(16)14-13-23-22(27)24-15-17-8-11-19(12-9-17)21(26)28-2/h3-6,8-9,11-12,16H,7,10,13-15H2,1-2H3,(H2,23,24,27).
What are the key properties of methyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate?
methyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate has a molecular weight of 381.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate is sourced from PubChem (CID 42962724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).