2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate

C16H20N3O5- — CID 9351645

IUPAC2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate
SMILESCOc1ccc(/C(C)=N\NC(=O)C(=O)NC(C)C)cc1CC(=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-9(2)17-15(22)16(23)19-18-10(3)11-5-6-13(24-4)12(7-11)8-14(20)21/h5-7,9H,8H2,1-4H3,(H,17,22)(H,19,23)(H,20,21)/p-1/b18-10-
InChIKeyHLGIJZVMOOZYCV-ZDLGFXPLSA-M
MW334.35 g/mol
LogP-0.65
Rot. Bonds6

About 2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate

2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate (PubChem CID 9351645) has the molecular formula C16H20N3O5- and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate.

Molecular Properties

Compound Name2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate
PubChem CID9351645
Molecular FormulaC16H20N3O5-
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate
SMILESCOc1ccc(/C(C)=N\NC(=O)C(=O)NC(C)C)cc1CC(=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-9(2)17-15(22)16(23)19-18-10(3)11-5-6-13(24-4)12(7-11)8-14(20)21/h5-7,9H,8H2,1-4H3,(H,17,22)(H,19,23)(H,20,21)/p-1/b18-10-
InChIKeyHLGIJZVMOOZYCV-ZDLGFXPLSA-M
XLogP-0.65
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-(2-methoxy-5-methylphenyl)ethylideneamino]-N-propan-2-yloxamide
CID 9352050
N'-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-N-propan-2-yloxamide
CID 9351520
N'-[(Z)-1-(2-methoxyphenyl)ethylideneamino]-N-propan-2-yloxamide
CID 9351436
N'-[(Z)-1-(3-nitrophenyl)ethylideneamino]-N-propan-2-yloxamide
CID 9351495
N-cyclopropyl-N'-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]oxamide
CID 9352623
2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate
CID 9242984
2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate
CID 9071429
diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium
CID 9075338
methyl N-[(Z)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]carbamate
CID 9075342
N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-fluorobenzamide
CID 9016645
N'-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-N-propan-2-yloxamide
CID 135575852
diethyl-[[5-[(Z)-N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl]azanium
CID 9016644

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate?
The IUPAC name of 2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate (CID 9351645) is 2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate.
What is the SMILES notation for 2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate?
The canonical SMILES for 2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate is COc1ccc(/C(C)=N\NC(=O)C(=O)NC(C)C)cc1CC(=O)[O-].
What is the InChIKey of 2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate?
The InChIKey is HLGIJZVMOOZYCV-ZDLGFXPLSA-M. The full InChI is InChI=1S/C16H21N3O5/c1-9(2)17-15(22)16(23)19-18-10(3)11-5-6-13(24-4)12(7-11)8-14(20)21/h5-7,9H,8H2,1-4H3,(H,17,22)(H,19,23)(H,20,21)/p-1/b18-10-.
What are the key properties of 2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate?
2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate has a molecular weight of 334.35 g/mol, XLogP of -0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate is sourced from PubChem (CID 9351645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).