2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide

C12H18N4O4 — CID 120983952

IUPAC2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide
SMILESCOCC(N)C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N4O4/c1-20-8-11(13)12(17)15-7-6-14-9-2-4-10(5-3-9)16(18)19/h2-5,11,14H,6-8,13H2,1H3,(H,15,17)
InChIKeyGMXKVODRPVJOFV-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.10
Rot. Bonds8

About 2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide

2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide (PubChem CID 120983952) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide.

Molecular Properties

Compound Name2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide
PubChem CID120983952
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide
SMILESCOCC(N)C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N4O4/c1-20-8-11(13)12(17)15-7-6-14-9-2-4-10(5-3-9)16(18)19/h2-5,11,14H,6-8,13H2,1H3,(H,15,17)
InChIKeyGMXKVODRPVJOFV-UHFFFAOYSA-N
XLogP0.10
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120987128
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride
CID 22491987
1-methoxy-4-(4-nitroanilino)butan-2-ol
CID 103875762
(2S)-2-(4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9309027
2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 51222088
(2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9308800
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9309061
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308633

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide?
The IUPAC name of 2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide (CID 120983952) is 2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide.
What is the SMILES notation for 2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide?
The canonical SMILES for 2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide is COCC(N)C(=O)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide?
The InChIKey is GMXKVODRPVJOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-20-8-11(13)12(17)15-7-6-14-9-2-4-10(5-3-9)16(18)19/h2-5,11,14H,6-8,13H2,1H3,(H,15,17).
What are the key properties of 2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide?
2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide has a molecular weight of 282.30 g/mol, XLogP of 0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide is sourced from PubChem (CID 120983952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).