2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide

C22H27N3O4 — CID 132660686

IUPAC2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)Cc2ccccc2[N+](=O)[O-])C(C)C(=O)NC(C)C)c1
InChIInChI=1S/C22H27N3O4/c1-15(2)23-22(27)17(4)24(14-18-9-7-8-16(3)12-18)21(26)13-19-10-5-6-11-20(19)25(28)29/h5-12,15,17H,13-14H2,1-4H3,(H,23,27)
InChIKeyMCLMFVJKVYOKRH-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.39
Rot. Bonds8

About 2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide

2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132660686) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID132660686
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)Cc2ccccc2[N+](=O)[O-])C(C)C(=O)NC(C)C)c1
InChIInChI=1S/C22H27N3O4/c1-15(2)23-22(27)17(4)24(14-18-9-7-8-16(3)12-18)21(26)13-19-10-5-6-11-20(19)25(28)29/h5-12,15,17H,13-14H2,1-4H3,(H,23,27)
InChIKeyMCLMFVJKVYOKRH-UHFFFAOYSA-N
XLogP3.39
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100533386
N-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide
CID 132612309
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100542019
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100713816
(2R)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100660125
2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 132947605
2-[(3-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
CID 133151771
2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 132660679
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100584719
2-[benzyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132654863
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100524896
(2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100655725

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide (CID 132660686) is 2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide is Cc1cccc(CN(C(=O)Cc2ccccc2[N+](=O)[O-])C(C)C(=O)NC(C)C)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is MCLMFVJKVYOKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15(2)23-22(27)17(4)24(14-18-9-7-8-16(3)12-18)21(26)13-19-10-5-6-11-20(19)25(28)29/h5-12,15,17H,13-14H2,1-4H3,(H,23,27).
What are the key properties of 2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide?
2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 397.48 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132660686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).