N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

C17H22BrN3O4 — CID 8988993

IUPACN'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESCCCOc1ccc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc1Br
InChIInChI=1S/C17H22BrN3O4/c1-2-7-25-15-6-5-12(9-14(15)18)10-20-21-17(23)16(22)19-11-13-4-3-8-24-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,19,22)(H,21,23)/b20-10-/t13-/m0/s1
InChIKeySVOOMUFLUYUCKZ-NLLJVSSUSA-N
MW412.28 g/mol
LogP1.98
Rot. Bonds7

About N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 8988993) has the molecular formula C17H22BrN3O4 and a molecular weight of 412.28 g/mol. Its IUPAC name is N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
PubChem CID8988993
Molecular FormulaC17H22BrN3O4
Molecular Weight412.28 g/mol
Exact Mass411.08
IUPAC NameN'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESCCCOc1ccc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc1Br
InChIInChI=1S/C17H22BrN3O4/c1-2-7-25-15-6-5-12(9-14(15)18)10-20-21-17(23)16(22)19-11-13-4-3-8-24-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,19,22)(H,21,23)/b20-10-/t13-/m0/s1
InChIKeySVOOMUFLUYUCKZ-NLLJVSSUSA-N
XLogP1.98
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-(3-chloro-4-methoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8900388
2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate
CID 8897659
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 135682773
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8990291
N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide
CID 8988980
N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8932293
1-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9411058
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7031868
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126256191
N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126261392
N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274693
N'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8989312

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 8988993) is N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is CCCOc1ccc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc1Br.
What is the InChIKey of N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The InChIKey is SVOOMUFLUYUCKZ-NLLJVSSUSA-N. The full InChI is InChI=1S/C17H22BrN3O4/c1-2-7-25-15-6-5-12(9-14(15)18)10-20-21-17(23)16(22)19-11-13-4-3-8-24-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,19,22)(H,21,23)/b20-10-/t13-/m0/s1.
What are the key properties of N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide has a molecular weight of 412.28 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 8988993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).