2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide

C20H25N3O5 — CID 119106640

IUPAC2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide
SMILESCOc1cc(CNCC(=O)NC(C)C)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C20H25N3O5/c1-14(2)22-20(24)12-21-11-16-9-18(27-3)19(10-17(16)23(25)26)28-13-15-7-5-4-6-8-15/h4-10,14,21H,11-13H2,1-3H3,(H,22,24)
InChIKeyXUHFRVFLXFHMQK-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.80
Rot. Bonds10

About 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide

2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide (PubChem CID 119106640) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide
PubChem CID119106640
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide
SMILESCOc1cc(CNCC(=O)NC(C)C)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C20H25N3O5/c1-14(2)22-20(24)12-21-11-16-9-18(27-3)19(10-17(16)23(25)26)28-13-15-7-5-4-6-8-15/h4-10,14,21H,11-13H2,1-3H3,(H,22,24)
InChIKeyXUHFRVFLXFHMQK-UHFFFAOYSA-N
XLogP2.80
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
CID 90486184
(2R)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine
CID 52539640
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 78998709
2-[(4-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 62100924
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
[2-oxo-2-(propan-2-ylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 55306280
methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate
CID 154627481
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide (CID 119106640) is 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide is COc1cc(CNCC(=O)NC(C)C)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide?
The InChIKey is XUHFRVFLXFHMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-14(2)22-20(24)12-21-11-16-9-18(27-3)19(10-17(16)23(25)26)28-13-15-7-5-4-6-8-15/h4-10,14,21H,11-13H2,1-3H3,(H,22,24).
What are the key properties of 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide?
2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide has a molecular weight of 387.44 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 119106640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).