5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide

C23H22N4O6 — CID 5433756

IUPAC5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide
SMILESC/C(=N/NC(=O)[C@H](C)Oc1ccccc1[N+](=O)[O-])c1cccc(NC(=O)c2ccc(C)o2)c1
InChIInChI=1S/C23H22N4O6/c1-14-11-12-21(32-14)23(29)24-18-8-6-7-17(13-18)15(2)25-26-22(28)16(3)33-20-10-5-4-9-19(20)27(30)31/h4-13,16H,1-3H3,(H,24,29)(H,26,28)/b25-15-/t16-/m0/s1
InChIKeyACLQRGUPDVETAX-GMQKBEEJSA-N
MW450.45 g/mol
LogP4.06
Rot. Bonds8

About 5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide

5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide (PubChem CID 5433756) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide
PubChem CID5433756
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide
SMILESC/C(=N/NC(=O)[C@H](C)Oc1ccccc1[N+](=O)[O-])c1cccc(NC(=O)c2ccc(C)o2)c1
InChIInChI=1S/C23H22N4O6/c1-14-11-12-21(32-14)23(29)24-18-8-6-7-17(13-18)15(2)25-26-22(28)16(3)33-20-10-5-4-9-19(20)27(30)31/h4-13,16H,1-3H3,(H,24,29)(H,26,28)/b25-15-/t16-/m0/s1
InChIKeyACLQRGUPDVETAX-GMQKBEEJSA-N
XLogP4.06
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide
CID 27526172
N-[3-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]phenyl]-5-methylfuran-2-carboxamide
CID 7308931
3-[2-(2-nitrophenoxy)propanoylamino]-N-(1-phenylethyl)benzamide
CID 43877823
N-[4-[2-(2-nitrophenoxy)propanoylamino]phenyl]benzamide
CID 17235413
N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide
CID 43877935
N-(4-acetamidophenyl)-2-(2-nitrophenoxy)propanamide
CID 4810380
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-4-propan-2-yloxybenzamide
CID 9215676
(2R)-N-(3,4-dimethylphenyl)-2-(2-nitrophenoxy)propanamide
CID 9205295
2-[2-(2-nitrophenoxy)propanoylamino]-N-phenylbenzamide
CID 4943701
3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide
CID 4944222
(2R)-2-naphthalen-2-yloxy-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide
CID 8757437
2-(3,4-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide
CID 17169274

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide (CID 5433756) is 5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide is C/C(=N/NC(=O)[C@H](C)Oc1ccccc1[N+](=O)[O-])c1cccc(NC(=O)c2ccc(C)o2)c1.
What is the InChIKey of 5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide?
The InChIKey is ACLQRGUPDVETAX-GMQKBEEJSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-14-11-12-21(32-14)23(29)24-18-8-6-7-17(13-18)15(2)25-26-22(28)16(3)33-20-10-5-4-9-19(20)27(30)31/h4-13,16H,1-3H3,(H,24,29)(H,26,28)/b25-15-/t16-/m0/s1.
What are the key properties of 5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide?
5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide has a molecular weight of 450.45 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 5433756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).