(4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate

C24H26Cl2N2O3 — CID 70839537

IUPAC(4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate
SMILESCCCCOc1c(C)c(COC(=O)NCCc2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIInChI=1S/C24H26Cl2N2O3/c1-3-4-13-30-23-16(2)22(28-21-8-6-5-7-18(21)23)15-31-24(29)27-12-11-17-9-10-19(25)20(26)14-17/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,27,29)
InChIKeyOSTXDGRJLGRIPM-UHFFFAOYSA-N
MW461.39 g/mol
LogP6.50
Rot. Bonds9

About (4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate

(4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate (PubChem CID 70839537) has the molecular formula C24H26Cl2N2O3 and a molecular weight of 461.39 g/mol. Its IUPAC name is (4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name(4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate
PubChem CID70839537
Molecular FormulaC24H26Cl2N2O3
Molecular Weight461.39 g/mol
Exact Mass460.13
IUPAC Name(4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate
SMILESCCCCOc1c(C)c(COC(=O)NCCc2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIInChI=1S/C24H26Cl2N2O3/c1-3-4-13-30-23-16(2)22(28-21-8-6-5-7-18(21)23)15-31-24(29)27-12-11-17-9-10-19(25)20(26)14-17/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,27,29)
InChIKeyOSTXDGRJLGRIPM-UHFFFAOYSA-N
XLogP6.50
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate with MolForge

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Related Compounds

(4-butoxy-3-methylquinolin-2-yl)methyl morpholine-4-carboxylate
CID 70839227
butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate
CID 3404417
4-butoxy-2-(3-butoxypropoxymethyl)-3-methylquinoline
CID 70884224
2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-1-piperidin-1-ylethanone
CID 70839407
5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one
CID 70839620
2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline
CID 70839521
ethyl N-[2-(3-chloro-4-hydroxyphenyl)ethyl]carbamate
CID 100965495
(4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate
CID 70884276
2-(heptoxymethyl)-3-methyl-4-phenylmethoxyquinoline
CID 59527122
(3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948698
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate?
The IUPAC name of (4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate (CID 70839537) is (4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate.
What is the SMILES notation for (4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate?
The canonical SMILES for (4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate is CCCCOc1c(C)c(COC(=O)NCCc2ccc(Cl)c(Cl)c2)nc2ccccc12.
What is the InChIKey of (4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate?
The InChIKey is OSTXDGRJLGRIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O3/c1-3-4-13-30-23-16(2)22(28-21-8-6-5-7-18(21)23)15-31-24(29)27-12-11-17-9-10-19(25)20(26)14-17/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,27,29).
What are the key properties of (4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate?
(4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate has a molecular weight of 461.39 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate is sourced from PubChem (CID 70839537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).