tert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate

C25H29N5O4 — CID 108918041

IUPACtert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCc1nc2ccc(C(=O)NCc3ccccc3NC(=O)CNC(=O)OC(C)(C)C)cc2nc1C
InChIInChI=1S/C25H29N5O4/c1-15-16(2)29-21-12-17(10-11-20(21)28-15)23(32)26-13-18-8-6-7-9-19(18)30-22(31)14-27-24(33)34-25(3,4)5/h6-12H,13-14H2,1-5H3,(H,26,32)(H,27,33)(H,30,31)
InChIKeyINVSSKLZENQXJX-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.64
Rot. Bonds6

About tert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108918041) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID108918041
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Nametert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCc1nc2ccc(C(=O)NCc3ccccc3NC(=O)CNC(=O)OC(C)(C)C)cc2nc1C
InChIInChI=1S/C25H29N5O4/c1-15-16(2)29-21-12-17(10-11-20(21)28-15)23(32)26-13-18-8-6-7-9-19(18)30-22(31)14-27-24(33)34-25(3,4)5/h6-12H,13-14H2,1-5H3,(H,26,32)(H,27,33)(H,30,31)
InChIKeyINVSSKLZENQXJX-UHFFFAOYSA-N
XLogP3.64
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[4-[(2,3-dimethylquinoxaline-6-carbonyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916963
tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087
tert-butyl N-[2-oxo-2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108917889
tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate
CID 108918057
tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917977
tert-butyl N-[2-[2-[(3-methylbenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917372
tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918249
tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917983
tert-butyl N-[2-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918152
tert-butyl N-[3-[4-[(2,3-dimethylquinoxaline-6-carbonyl)amino]anilino]-3-oxopropyl]carbamate
CID 108919874
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate (CID 108918041) is tert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate is Cc1nc2ccc(C(=O)NCc3ccccc3NC(=O)CNC(=O)OC(C)(C)C)cc2nc1C.
What is the InChIKey of tert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is INVSSKLZENQXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-15-16(2)29-21-12-17(10-11-20(21)28-15)23(32)26-13-18-8-6-7-9-19(18)30-22(31)14-27-24(33)34-25(3,4)5/h6-12H,13-14H2,1-5H3,(H,26,32)(H,27,33)(H,30,31).
What are the key properties of tert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 463.54 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).