2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide

C21H27BrN2O6 — CID 3273740

IUPAC2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide
SMILESCOc1cc(C=C(C(=O)NCC2CCCO2)C(=O)NCC2CCCO2)cc(Br)c1O
InChIInChI=1S/C21H27BrN2O6/c1-28-18-10-13(9-17(22)19(18)25)8-16(20(26)23-11-14-4-2-6-29-14)21(27)24-12-15-5-3-7-30-15/h8-10,14-15,25H,2-7,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyJTCUYGAWMVGRAD-UHFFFAOYSA-N
MW483.36 g/mol
LogP2.14
Rot. Bonds8

About 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide (PubChem CID 3273740) has the molecular formula C21H27BrN2O6 and a molecular weight of 483.36 g/mol. Its IUPAC name is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide.

Molecular Properties

Compound Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide
PubChem CID3273740
Molecular FormulaC21H27BrN2O6
Molecular Weight483.36 g/mol
Exact Mass482.11
IUPAC Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide
SMILESCOc1cc(C=C(C(=O)NCC2CCCO2)C(=O)NCC2CCCO2)cc(Br)c1O
InChIInChI=1S/C21H27BrN2O6/c1-28-18-10-13(9-17(22)19(18)25)8-16(20(26)23-11-14-4-2-6-29-14)21(27)24-12-15-5-3-7-30-15/h8-10,14-15,25H,2-7,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyJTCUYGAWMVGRAD-UHFFFAOYSA-N
XLogP2.14
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656415
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135702262
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 11947668
(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1283936
N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 7031870
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 135682773
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126161480
N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126273808
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95158953
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7763524
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126158702
(E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide
CID 1121502

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide?
The IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide (CID 3273740) is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide.
What is the SMILES notation for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide?
The canonical SMILES for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide is COc1cc(C=C(C(=O)NCC2CCCO2)C(=O)NCC2CCCO2)cc(Br)c1O.
What is the InChIKey of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide?
The InChIKey is JTCUYGAWMVGRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O6/c1-28-18-10-13(9-17(22)19(18)25)8-16(20(26)23-11-14-4-2-6-29-14)21(27)24-12-15-5-3-7-30-15/h8-10,14-15,25H,2-7,11-12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide?
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide has a molecular weight of 483.36 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide is sourced from PubChem (CID 3273740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).