4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide

C15H23N3O4 — CID 120590125

IUPAC4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide
SMILESCOC(CN)CC(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C15H23N3O4/c1-11(2)17(15(19)8-14(9-16)22-3)10-12-4-6-13(7-5-12)18(20)21/h4-7,11,14H,8-10,16H2,1-3H3
InChIKeyOECHDSKKBWNOLD-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.70
Rot. Bonds8

About 4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide

4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide (PubChem CID 120590125) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide
PubChem CID120590125
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide
SMILESCOC(CN)CC(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C15H23N3O4/c1-11(2)17(15(19)8-14(9-16)22-3)10-12-4-6-13(7-5-12)18(20)21/h4-7,11,14H,8-10,16H2,1-3H3
InChIKeyOECHDSKKBWNOLD-UHFFFAOYSA-N
XLogP1.70
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.70
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

3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide
CID 119302700
4-amino-3-methoxy-N-[(5-methylfuran-2-yl)methyl]-N-propan-2-ylbutanamide
CID 103155199
N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-amino-3-methoxybutanamide
CID 120592672
N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride
CID 119302702
3-amino-2-methyl-N-[(4-nitrophenyl)methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 119747750
4-amino-N-(2-amino-2-oxoethyl)-3-methoxy-N-propan-2-ylbutanamide
CID 103154388
(2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide
CID 120789646
N-[(4-aminophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 43384017
(2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid
CID 22898494
N-[(4-nitrophenyl)methyl]butanehydrazide
CID 178067833
2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide
CID 125463838
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide?
The IUPAC name of 4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide (CID 120590125) is 4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide?
The canonical SMILES for 4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide is COC(CN)CC(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of 4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide?
The InChIKey is OECHDSKKBWNOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-11(2)17(15(19)8-14(9-16)22-3)10-12-4-6-13(7-5-12)18(20)21/h4-7,11,14H,8-10,16H2,1-3H3.
What are the key properties of 4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide?
4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide has a molecular weight of 309.37 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 120590125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).