N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide

C13H19N3O4 — CID 60716313

IUPACN-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CCNC(C)C
InChIInChI=1S/C13H19N3O4/c1-9(2)14-7-6-13(17)15-11-5-4-10(16(18)19)8-12(11)20-3/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,17)
InChIKeyKUKVMCAMLPXKNF-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.93
Rot. Bonds7

About N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide

N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide (PubChem CID 60716313) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide
PubChem CID60716313
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CCNC(C)C
InChIInChI=1S/C13H19N3O4/c1-9(2)14-7-6-13(17)15-11-5-4-10(16(18)19)8-12(11)20-3/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,17)
InChIKeyKUKVMCAMLPXKNF-UHFFFAOYSA-N
XLogP1.93
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.93
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

methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
3-ethoxy-N-(2-methoxy-4-nitrophenyl)propanamide
CID 2975776
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516
7-amino-N-(2-methoxy-4-nitrophenyl)heptanamide
CID 43708535
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 146143616
N-(2-methoxy-4-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975221
N-(2-methoxy-4-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 2954646
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
3-[butyl(methyl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 33403782
N-(2-methoxy-4-nitrophenyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 18586327

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide (CID 60716313) is N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CCNC(C)C.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide?
The InChIKey is KUKVMCAMLPXKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9(2)14-7-6-13(17)15-11-5-4-10(16(18)19)8-12(11)20-3/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,17).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide?
N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide has a molecular weight of 281.31 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 60716313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).