2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide

C22H26N4O5 — CID 27526172

IUPAC2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide
SMILESC/C(=N/NC(=O)[C@@H](C)Oc1ccccc1[N+](=O)[O-])c1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C22H26N4O5/c1-14(16-9-8-10-17(13-16)23-21(28)22(3,4)5)24-25-20(27)15(2)31-19-12-7-6-11-18(19)26(29)30/h6-13,15H,1-5H3,(H,23,28)(H,25,27)/b24-14-/t15-/m1/s1
InChIKeyKNYIQJFBDZQFSR-CPISYKEBSA-N
MW426.47 g/mol
LogP3.89
Rot. Bonds7

About 2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide

2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide (PubChem CID 27526172) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide
PubChem CID27526172
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide
SMILESC/C(=N/NC(=O)[C@@H](C)Oc1ccccc1[N+](=O)[O-])c1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C22H26N4O5/c1-14(16-9-8-10-17(13-16)23-21(28)22(3,4)5)24-25-20(27)15(2)31-19-12-7-6-11-18(19)26(29)30/h6-13,15H,1-5H3,(H,23,28)(H,25,27)/b24-14-/t15-/m1/s1
InChIKeyKNYIQJFBDZQFSR-CPISYKEBSA-N
XLogP3.89
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-methyl-N-[3-[(Z)-C-methyl-N-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]furan-2-carboxamide
CID 5433756
3-[2-(2-nitrophenoxy)propanoylamino]-N-(1-phenylethyl)benzamide
CID 43877823
(2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 7819322
2-(2,4-dichlorophenoxy)-N-[(Z)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide
CID 6265635
N-(4-acetamidophenyl)-2-(2-nitrophenoxy)propanamide
CID 4810380
(2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide
CID 7819136
N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide
CID 43877935
(2R)-N-(3,4-dimethylphenyl)-2-(2-nitrophenoxy)propanamide
CID 9205295
N-[4-[2-(2-nitrophenoxy)propanoylamino]phenyl]benzamide
CID 17235413
(2R)-2-naphthalen-2-yloxy-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide
CID 8757437
(2R)-N-(4-methylphenyl)-2-(2-nitrophenoxy)propanamide
CID 7503574
(2R)-N-(4-fluorophenyl)-2-(2-nitrophenoxy)propanamide
CID 7503743

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide (CID 27526172) is 2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide is C/C(=N/NC(=O)[C@@H](C)Oc1ccccc1[N+](=O)[O-])c1cccc(NC(=O)C(C)(C)C)c1.
What is the InChIKey of 2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide?
The InChIKey is KNYIQJFBDZQFSR-CPISYKEBSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-14(16-9-8-10-17(13-16)23-21(28)22(3,4)5)24-25-20(27)15(2)31-19-12-7-6-11-18(19)26(29)30/h6-13,15H,1-5H3,(H,23,28)(H,25,27)/b24-14-/t15-/m1/s1.
What are the key properties of 2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide?
2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide has a molecular weight of 426.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-[(Z)-C-methyl-N-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]carbonimidoyl]phenyl]propanamide is sourced from PubChem (CID 27526172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).