N-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide

C23H26N4O5 — CID 17349536

IUPACN-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide
SMILESC/C(=N\NC(=O)COc1ccc(C)cc1[N+](=O)[O-])c1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C23H26N4O5/c1-15-10-11-21(20(12-15)27(30)31)32-14-22(28)26-25-16(2)18-8-5-9-19(13-18)24-23(29)17-6-3-4-7-17/h5,8-13,17H,3-4,6-7,14H2,1-2H3,(H,24,29)(H,26,28)/b25-16+
InChIKeyYREDGKNESMGRAE-PCLIKHOPSA-N
MW438.48 g/mol
LogP3.95
Rot. Bonds8

About N-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide

N-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide (PubChem CID 17349536) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide
PubChem CID17349536
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC NameN-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide
SMILESC/C(=N\NC(=O)COc1ccc(C)cc1[N+](=O)[O-])c1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C23H26N4O5/c1-15-10-11-21(20(12-15)27(30)31)32-14-22(28)26-25-16(2)18-8-5-9-19(13-18)24-23(29)17-6-3-4-7-17/h5,8-13,17H,3-4,6-7,14H2,1-2H3,(H,24,29)(H,26,28)/b25-16+
InChIKeyYREDGKNESMGRAE-PCLIKHOPSA-N
XLogP3.95
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.95
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

2-(4-methyl-2-nitrophenoxy)-N-(1-phenylethylideneamino)acetamide
CID 758143
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
CID 3529234
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-3-nitrobenzamide
CID 1358532
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-3-methylbenzamide
CID 3653941
N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide
CID 4578021
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 7929725
N-[3-[(Z)-C-methyl-N-[(2-phenylacetyl)amino]carbonimidoyl]phenyl]cyclohexanecarboxamide
CID 6260418
N-[(E)-1-[3-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-nitrobenzamide
CID 40568232
N-[1-(furan-2-yl)ethylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 2833196
N-[(E)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-(3-methylphenoxy)acetamide
CID 5448416
N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide
CID 5095870
N'-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]oxamide
CID 3771938

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide (CID 17349536) is N-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide is C/C(=N\NC(=O)COc1ccc(C)cc1[N+](=O)[O-])c1cccc(NC(=O)C2CCCC2)c1.
What is the InChIKey of N-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide?
The InChIKey is YREDGKNESMGRAE-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-15-10-11-21(20(12-15)27(30)31)32-14-22(28)26-25-16(2)18-8-5-9-19(13-18)24-23(29)17-6-3-4-7-17/h5,8-13,17H,3-4,6-7,14H2,1-2H3,(H,24,29)(H,26,28)/b25-16+.
What are the key properties of N-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide?
N-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide has a molecular weight of 438.48 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 17349536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).