N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide

C27H25ClN4O3 — CID 50833138

IUPACN-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
SMILESCc1ccc(NC(=O)Cn2c(=O)c(CCC(=O)NCc3ccccc3)nc3ccccc32)cc1Cl
InChIInChI=1S/C27H25ClN4O3/c1-18-11-12-20(15-21(18)28)30-26(34)17-32-24-10-6-5-9-22(24)31-23(27(32)35)13-14-25(33)29-16-19-7-3-2-4-8-19/h2-12,15H,13-14,16-17H2,1H3,(H,29,33)(H,30,34)
InChIKeyLGIBAWMDNASVLB-UHFFFAOYSA-N
MW488.98 g/mol
LogP4.25
Rot. Bonds8

About N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide

N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide (PubChem CID 50833138) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
PubChem CID50833138
Molecular FormulaC27H25ClN4O3
Molecular Weight488.98 g/mol
Exact Mass488.16
IUPAC NameN-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
SMILESCc1ccc(NC(=O)Cn2c(=O)c(CCC(=O)NCc3ccccc3)nc3ccccc32)cc1Cl
InChIInChI=1S/C27H25ClN4O3/c1-18-11-12-20(15-21(18)28)30-26(34)17-32-24-10-6-5-9-22(24)31-23(27(32)35)13-14-25(33)29-16-19-7-3-2-4-8-19/h2-12,15H,13-14,16-17H2,1H3,(H,29,33)(H,30,34)
InChIKeyLGIBAWMDNASVLB-UHFFFAOYSA-N
XLogP4.25
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129324
3-[4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide
CID 53129400
3-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide
CID 53129425
3-[4-[2-(benzylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-cyclopropylpropanamide
CID 46391437
3-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide
CID 53129392
N-ethyl-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
CID 53129237
3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide
CID 53129204
3-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide
CID 53129394
3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129343
N-methyl-3-[3-oxo-4-[2-oxo-2-(3-phenylpropylamino)ethyl]quinoxalin-2-yl]propanamide
CID 53129358
3-[4-[2-(4-chloroanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-cyclopropylpropanamide
CID 46391421
N-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]propanamide
CID 4095118

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide?
The IUPAC name of N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide (CID 50833138) is N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide.
What is the SMILES notation for N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide?
The canonical SMILES for N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide is Cc1ccc(NC(=O)Cn2c(=O)c(CCC(=O)NCc3ccccc3)nc3ccccc32)cc1Cl.
What is the InChIKey of N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide?
The InChIKey is LGIBAWMDNASVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c1-18-11-12-20(15-21(18)28)30-26(34)17-32-24-10-6-5-9-22(24)31-23(27(32)35)13-14-25(33)29-16-19-7-3-2-4-8-19/h2-12,15H,13-14,16-17H2,1H3,(H,29,33)(H,30,34).
What are the key properties of N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide?
N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide has a molecular weight of 488.98 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide is sourced from PubChem (CID 50833138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).