N-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide

C20H24N4O5 — CID 55351370

IUPACN-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Nc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C20H24N4O5/c1-12(2)19(25)22-15-7-5-14(6-8-15)21-13(3)20(26)23-17-11-16(24(27)28)9-10-18(17)29-4/h5-13,21H,1-4H3,(H,22,25)(H,23,26)
InChIKeyVLTVHZOAJQKPRM-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.64
Rot. Bonds8

About N-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide

N-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide (PubChem CID 55351370) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide
PubChem CID55351370
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC NameN-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Nc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C20H24N4O5/c1-12(2)19(25)22-15-7-5-14(6-8-15)21-13(3)20(26)23-17-11-16(24(27)28)9-10-18(17)29-4/h5-13,21H,1-4H3,(H,22,25)(H,23,26)
InChIKeyVLTVHZOAJQKPRM-UHFFFAOYSA-N
XLogP3.64
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-methoxy-5-nitrophenyl)-4-(2-methylpropanoylamino)benzamide
CID 55606845
2-methyl-N-[4-[[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]propanamide
CID 32737357
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
(2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide
CID 7986614
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2117709
3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2437201
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
2-amino-N-(2-methoxy-5-nitrophenyl)-4-methylpentanamide
CID 43426915
2-(4-fluoroanilino)-N-(4-nitrophenyl)propanamide
CID 47005812
1-(5-chloro-2-methoxyphenyl)-3-(4-nitrophenyl)urea
CID 108875489
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide (CID 55351370) is N-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Nc1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of N-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide?
The InChIKey is VLTVHZOAJQKPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-12(2)19(25)22-15-7-5-14(6-8-15)21-13(3)20(26)23-17-11-16(24(27)28)9-10-18(17)29-4/h5-13,21H,1-4H3,(H,22,25)(H,23,26).
What are the key properties of N-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide?
N-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide has a molecular weight of 400.44 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 55351370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).