(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide

C26H24N2O3 — CID 8516700

IUPAC(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
SMILESCc1ccccc1CN(C)[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H24N2O3/c1-16-8-4-5-9-18(16)15-28(3)17(2)26(31)27-19-12-13-22-23(14-19)25(30)21-11-7-6-10-20(21)24(22)29/h4-14,17H,15H2,1-3H3,(H,27,31)/t17-/m0/s1
InChIKeyMUFAQKNPTRBMLK-KRWDZBQOSA-N
MW412.49 g/mol
LogP4.23
Rot. Bonds5

About (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide

(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 8516700) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID8516700
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
SMILESCc1ccccc1CN(C)[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H24N2O3/c1-16-8-4-5-9-18(16)15-28(3)17(2)26(31)27-19-12-13-22-23(14-19)25(30)21-11-7-6-10-20(21)24(22)29/h4-14,17H,15H2,1-3H3,(H,27,31)/t17-/m0/s1
InChIKeyMUFAQKNPTRBMLK-KRWDZBQOSA-N
XLogP4.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[methyl-[(2-methylphenyl)methyl]amino]-N-phenylpropanamide
CID 8516653
(2R)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8516621
2-[methyl-[(2-methylphenyl)methyl]amino]propanehydrazide
CID 63585176
2-[methyl-[(2-methylphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 51168347
2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127
N-(3,4-difluorophenyl)-2-[(2,4-dimethylphenyl)methyl-methylamino]propanamide
CID 46563659
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8963893
N-cyclopropyl-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 71944218
(2S)-N-(3-acetylphenyl)-2-[(2,4-dimethylphenyl)methyl-methylamino]propanamide
CID 9045544
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
2-[methyl-[(2-methylphenyl)methyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 78787853
(2S)-N-(ethylcarbamoyl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 26582952

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide (CID 8516700) is (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide is Cc1ccccc1CN(C)[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is MUFAQKNPTRBMLK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-16-8-4-5-9-18(16)15-28(3)17(2)26(31)27-19-12-13-22-23(14-19)25(30)21-11-7-6-10-20(21)24(22)29/h4-14,17H,15H2,1-3H3,(H,27,31)/t17-/m0/s1.
What are the key properties of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide?
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 412.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 8516700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).