(2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide

C14H20ClN3O4 — CID 95971723

IUPAC(2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)O/N=C(/N)[C@@H](C)OC)cc1Cl
InChIInChI=1S/C14H20ClN3O4/c1-8(20-3)13(16)18-22-9(2)14(19)17-10-5-6-12(21-4)11(15)7-10/h5-9H,1-4H3,(H2,16,18)(H,17,19)/t8-,9-/m1/s1
InChIKeyXFMLDQHXEQPYRT-RKDXNWHRSA-N
MW329.78 g/mol
LogP2.00
Rot. Bonds7

About (2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide

(2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide (PubChem CID 95971723) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is (2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide
PubChem CID95971723
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name(2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)O/N=C(/N)[C@@H](C)OC)cc1Cl
InChIInChI=1S/C14H20ClN3O4/c1-8(20-3)13(16)18-22-9(2)14(19)17-10-5-6-12(21-4)11(15)7-10/h5-9H,1-4H3,(H2,16,18)(H,17,19)/t8-,9-/m1/s1
InChIKeyXFMLDQHXEQPYRT-RKDXNWHRSA-N
XLogP2.00
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methoxyphenoxy)propanamide
CID 925231
N-(3-chloro-4-propan-2-yloxyphenyl)-2-methoxypropanamide
CID 47306002
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 53266530
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 40745330
N-(3-chloro-4-methoxyphenyl)-2-(4-propan-2-ylphenoxy)propanamide
CID 4953719
(2R)-2-amino-N-(3-chloro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928285
2-amino-N-(3-chloro-4-methoxyphenyl)-3-methylpentanamide
CID 24707805
2-(4-acetamidoanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 51242163
2-(4-bromophenoxy)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 2953462
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947242
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886294

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide?
The IUPAC name of (2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide (CID 95971723) is (2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide is COc1ccc(NC(=O)[C@@H](C)O/N=C(/N)[C@@H](C)OC)cc1Cl.
What is the InChIKey of (2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide?
The InChIKey is XFMLDQHXEQPYRT-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H20ClN3O4/c1-8(20-3)13(16)18-22-9(2)14(19)17-10-5-6-12(21-4)11(15)7-10/h5-9H,1-4H3,(H2,16,18)(H,17,19)/t8-,9-/m1/s1.
What are the key properties of (2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide?
(2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide has a molecular weight of 329.78 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-[(2R)-1-amino-2-methoxypropylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)propanamide is sourced from PubChem (CID 95971723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).