tert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate

C24H28Cl2N4O3 — CID 25198935

IUPACtert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C24H28Cl2N4O3/c1-24(2,3)33-23(32)29-16(13-27-12-15-8-9-18(25)19(26)10-15)14-28-22-11-21(31)17-6-4-5-7-20(17)30-22/h4-11,16,27H,12-14H2,1-3H3,(H,29,32)(H2,28,30,31)
InChIKeyUYYADWCAQONHOS-UHFFFAOYSA-N
MW491.42 g/mol
LogP4.93
Rot. Bonds8

About tert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate

tert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate (PubChem CID 25198935) has the molecular formula C24H28Cl2N4O3 and a molecular weight of 491.42 g/mol. Its IUPAC name is tert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate
PubChem CID25198935
Molecular FormulaC24H28Cl2N4O3
Molecular Weight491.42 g/mol
Exact Mass490.15
IUPAC Nametert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C24H28Cl2N4O3/c1-24(2,3)33-23(32)29-16(13-27-12-15-8-9-18(25)19(26)10-15)14-28-22-11-21(31)17-6-4-5-7-20(17)30-22/h4-11,16,27H,12-14H2,1-3H3,(H,29,32)(H2,28,30,31)
InChIKeyUYYADWCAQONHOS-UHFFFAOYSA-N
XLogP4.93
TPSA95.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate (CID 25198935) is tert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate?
The InChIKey is UYYADWCAQONHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O3/c1-24(2,3)33-23(32)29-16(13-27-12-15-8-9-18(25)19(26)10-15)14-28-22-11-21(31)17-6-4-5-7-20(17)30-22/h4-11,16,27H,12-14H2,1-3H3,(H,29,32)(H2,28,30,31).
What are the key properties of tert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate?
tert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate has a molecular weight of 491.42 g/mol, XLogP of 4.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3,4-dichlorophenyl)methylamino]-3-[(4-oxo-1H-quinolin-2-yl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 25198935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).