N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide

C17H20N4O4 — CID 23404392

IUPACN-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide
SMILESCNC(COCc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C17H20N4O4/c1-19-16(11-25-10-12-5-3-2-4-6-12)17(22)20-15-9-13(21(23)24)7-8-14(15)18/h2-9,16,19H,10-11,18H2,1H3,(H,20,22)
InChIKeyBEEWYWXMXRLUFL-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.92
Rot. Bonds8

About N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide

N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide (PubChem CID 23404392) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide.

Molecular Properties

Compound NameN-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide
PubChem CID23404392
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC NameN-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide
SMILESCNC(COCc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C17H20N4O4/c1-19-16(11-25-10-12-5-3-2-4-6-12)17(22)20-15-9-13(21(23)24)7-8-14(15)18/h2-9,16,19H,10-11,18H2,1H3,(H,20,22)
InChIKeyBEEWYWXMXRLUFL-UHFFFAOYSA-N
XLogP1.92
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
CID 14348493
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180802
(2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid
CID 88758133
(2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid
CID 159089155
2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 23858683
1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol
CID 113235690
tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate
CID 56845534
N-methyl-1,3-bis(phenylmethoxy)propan-2-amine
CID 20583824
(2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537807
methyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate
CID 137333385
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate
CID 54123792

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide?
The IUPAC name of N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide (CID 23404392) is N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide.
What is the SMILES notation for N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide?
The canonical SMILES for N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide is CNC(COCc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide?
The InChIKey is BEEWYWXMXRLUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-19-16(11-25-10-12-5-3-2-4-6-12)17(22)20-15-9-13(21(23)24)7-8-14(15)18/h2-9,16,19H,10-11,18H2,1H3,(H,20,22).
What are the key properties of N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide?
N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide has a molecular weight of 344.37 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide is sourced from PubChem (CID 23404392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).