2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide

C24H31N3O5 — CID 132714501

IUPAC2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H31N3O5/c1-5-21(24(29)25-15-17(2)3)26(16-18-9-8-11-20(13-18)32-4)23(28)14-19-10-6-7-12-22(19)27(30)31/h6-13,17,21H,5,14-16H2,1-4H3,(H,25,29)
InChIKeyYQJAXLLMGGSXFM-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.73
Rot. Bonds11

About 2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide

2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132714501) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132714501
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H31N3O5/c1-5-21(24(29)25-15-17(2)3)26(16-18-9-8-11-20(13-18)32-4)23(28)14-19-10-6-7-12-22(19)27(30)31/h6-13,17,21H,5,14-16H2,1-4H3,(H,25,29)
InChIKeyYQJAXLLMGGSXFM-UHFFFAOYSA-N
XLogP3.73
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100743726
(2R)-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501428
(2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100501439
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100713816
(2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100500367
(2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100502264
2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132719706
2-[(3-methoxyphenyl)methyl-(2-phenylacetyl)amino]-N-propan-2-ylbutanamide
CID 132703131
2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132714114
(2S)-2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501035
(2R)-2-[(4-methoxyphenyl)methyl-(2-phenylacetyl)amino]-N-(2-methylpropyl)butanamide
CID 100502820
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 132613300

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132714501) is 2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is YQJAXLLMGGSXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-5-21(24(29)25-15-17(2)3)26(16-18-9-8-11-20(13-18)32-4)23(28)14-19-10-6-7-12-22(19)27(30)31/h6-13,17,21H,5,14-16H2,1-4H3,(H,25,29).
What are the key properties of 2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide?
2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 441.53 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132714501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).