(2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide

C22H24N4O2 — CID 8980999

IUPAC(2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)N/N=C\c2cnn(Cc3ccccc3)c2)c1C
InChIInChI=1S/C22H24N4O2/c1-16-8-7-11-21(17(16)2)28-18(3)22(27)25-23-12-20-13-24-26(15-20)14-19-9-5-4-6-10-19/h4-13,15,18H,14H2,1-3H3,(H,25,27)/b23-12-/t18-/m0/s1
InChIKeyMGBMNGWNIZZAKU-NVIPHDJISA-N
MW376.46 g/mol
LogP3.47
Rot. Bonds7

About (2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide

(2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide (PubChem CID 8980999) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide
PubChem CID8980999
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)N/N=C\c2cnn(Cc3ccccc3)c2)c1C
InChIInChI=1S/C22H24N4O2/c1-16-8-7-11-21(17(16)2)28-18(3)22(27)25-23-12-20-13-24-26(15-20)14-19-9-5-4-6-10-19/h4-13,15,18H,14H2,1-3H3,(H,25,27)/b23-12-/t18-/m0/s1
InChIKeyMGBMNGWNIZZAKU-NVIPHDJISA-N
XLogP3.47
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-methylbenzamide
CID 8982077
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 8979050
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
CID 8981663
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-methoxybenzamide
CID 8979934
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 8981368
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 8979035
(2R)-N-benzyl-2-(2,3-dimethylphenoxy)propanamide
CID 888814
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2-phenylphenoxy)acetamide
CID 8979040
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 8980345
4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid
CID 39365688
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-phenylmethoxypropanehydrazide
CID 55650544
2-(2,3-dimethylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767407

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide?
The IUPAC name of (2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide (CID 8980999) is (2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide is Cc1cccc(O[C@@H](C)C(=O)N/N=C\c2cnn(Cc3ccccc3)c2)c1C.
What is the InChIKey of (2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide?
The InChIKey is MGBMNGWNIZZAKU-NVIPHDJISA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16-8-7-11-21(17(16)2)28-18(3)22(27)25-23-12-20-13-24-26(15-20)14-19-9-5-4-6-10-19/h4-13,15,18H,14H2,1-3H3,(H,25,27)/b23-12-/t18-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide?
(2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide has a molecular weight of 376.46 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-(2,3-dimethylphenoxy)propanamide is sourced from PubChem (CID 8980999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).