N-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide

C23H27N3O3 — CID 5433962

IUPACN-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide
SMILESC/C(=N\NC(=O)COc1cc(C)cc(C)c1)c1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C23H27N3O3/c1-15-10-16(2)12-21(11-15)29-14-22(27)26-25-17(3)19-8-5-9-20(13-19)24-23(28)18-6-4-7-18/h5,8-13,18H,4,6-7,14H2,1-3H3,(H,24,28)(H,26,27)/b25-17+
InChIKeyVSVGHAKRIUHTDG-KOEQRZSOSA-N
MW393.49 g/mol
LogP3.96
Rot. Bonds7

About N-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide

N-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide (PubChem CID 5433962) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide
PubChem CID5433962
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide
SMILESC/C(=N\NC(=O)COc1cc(C)cc(C)c1)c1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C23H27N3O3/c1-15-10-16(2)12-21(11-15)29-14-22(27)26-25-17(3)19-8-5-9-20(13-19)24-23(28)18-6-4-7-18/h5,8-13,18H,4,6-7,14H2,1-3H3,(H,24,28)(H,26,27)/b25-17+
InChIKeyVSVGHAKRIUHTDG-KOEQRZSOSA-N
XLogP3.96
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Bemoradan
CID 5362399
3-[(2-Phenoxy-acetyl)-hydrazono]-N-(5,6,7,8-tetrahydro-naphthalen-1-yl)-butyramide
CID 9592092
(3E)-N-(2-ethylphenyl)-3-{2-[(2-methylphenoxy)acetyl]hydrazinylidene}butanamide
CID 9598601
2-(3,5-dimethylphenoxy)-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]acetamide
CID 9647096
2-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide
CID 53321180
N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-2-(3-methylphenoxy)acetohydrazide
CID 6870860
6-(1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)-2H-1,4-benzoxazin-3(4H)-one
CID 9816616
2-methyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4H-1,4-benzoxazin-3-one
CID 44350243
N-(2-methoxyphenyl)-4-oxo-4-[2-(1-phenylpropylidene)hydrazino]butanamide
CID 6034251
(3E)-N-(4-ethylphenyl)-3-{2-[(2-methylphenoxy)acetyl]hydrazinylidene}butanamide
CID 9598604
N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide
CID 53318957
N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide
CID 53325117

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide (CID 5433962) is N-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide is C/C(=N\NC(=O)COc1cc(C)cc(C)c1)c1cccc(NC(=O)C2CCC2)c1.
What is the InChIKey of N-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide?
The InChIKey is VSVGHAKRIUHTDG-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15-10-16(2)12-21(11-15)29-14-22(27)26-25-17(3)19-8-5-9-20(13-19)24-23(28)18-6-4-7-18/h5,8-13,18H,4,6-7,14H2,1-3H3,(H,24,28)(H,26,27)/b25-17+.
What are the key properties of N-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide?
N-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 5433962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).