N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide

C14H21N3O4 — CID 63671283

IUPACN-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide
SMILESCCC(C)NC(=O)CCNc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C14H21N3O4/c1-4-10(2)16-14(18)7-8-15-11-5-6-12(17(19)20)13(9-11)21-3/h5-6,9-10,15H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyZNBBTFNZFLLYFQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.32
Rot. Bonds8

About N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide

N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide (PubChem CID 63671283) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide
PubChem CID63671283
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide
SMILESCCC(C)NC(=O)CCNc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C14H21N3O4/c1-4-10(2)16-14(18)7-8-15-11-5-6-12(17(19)20)13(9-11)21-3/h5-6,9-10,15H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyZNBBTFNZFLLYFQ-UHFFFAOYSA-N
XLogP2.32
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
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

N-butan-2-yl-3-(3-nitroanilino)propanamide
CID 54893739
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
CID 63671189
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
3-(3-methoxy-4-nitroanilino)butanamide
CID 115684995
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
CID 103894496
2-(3-methoxy-4-nitroanilino)-N-methylethanesulfonamide
CID 106337823
N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide?
The IUPAC name of N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide (CID 63671283) is N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide.
What is the SMILES notation for N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide?
The canonical SMILES for N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide is CCC(C)NC(=O)CCNc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide?
The InChIKey is ZNBBTFNZFLLYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-10(2)16-14(18)7-8-15-11-5-6-12(17(19)20)13(9-11)21-3/h5-6,9-10,15H,4,7-8H2,1-3H3,(H,16,18).
What are the key properties of N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide?
N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide has a molecular weight of 295.34 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide is sourced from PubChem (CID 63671283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).