tert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate

C24H26ClN3O4 — CID 131733288

IUPACtert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1cnc2cc(OCc3cccc(Cl)c3)ccc2c1
InChIInChI=1S/C24H26ClN3O4/c1-24(2,3)32-23(30)27-10-9-26-22(29)18-12-17-7-8-20(13-21(17)28-14-18)31-15-16-5-4-6-19(25)11-16/h4-8,11-14H,9-10,15H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyFPLRWJSNWXTLMU-UHFFFAOYSA-N
MW455.94 g/mol
LogP4.72
Rot. Bonds7

About tert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate (PubChem CID 131733288) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is tert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate
PubChem CID131733288
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Nametert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1cnc2cc(OCc3cccc(Cl)c3)ccc2c1
InChIInChI=1S/C24H26ClN3O4/c1-24(2,3)32-23(30)27-10-9-26-22(29)18-12-17-7-8-20(13-21(17)28-14-18)31-15-16-5-4-6-19(25)11-16/h4-8,11-14H,9-10,15H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyFPLRWJSNWXTLMU-UHFFFAOYSA-N
XLogP4.72
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(3-chlorophenyl)methoxy]-N-[2-(dimethylamino)ethyl]quinoline-3-carboxamide
CID 86301486
1-[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]ethanone
CID 90444035
[7-[(3-chlorophenyl)methoxy]quinolin-3-yl]methanamine
CID 86301487
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
1-[7-[(3-chlorophenyl)methoxy]-1,5-naphthyridin-3-yl]ethanone
CID 90444039
(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734116
methyl 2-[(7-chloroquinoline-3-carbonyl)amino]acetate
CID 110490073
tert-butyl N-[2-(2-chloroquinolin-6-yl)oxyethyl]carbamate
CID 156619972
tert-butyl N-[2-[(3,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 52778263
tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944
methyl 2-[(7-methoxyquinoline-3-carbonyl)amino]acetate
CID 110489898
tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111358247

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate (CID 131733288) is tert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1cnc2cc(OCc3cccc(Cl)c3)ccc2c1.
What is the InChIKey of tert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate?
The InChIKey is FPLRWJSNWXTLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-24(2,3)32-23(30)27-10-9-26-22(29)18-12-17-7-8-20(13-21(17)28-14-18)31-15-16-5-4-6-19(25)11-16/h4-8,11-14H,9-10,15H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate has a molecular weight of 455.94 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 131733288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).