N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide

C21H22N4O5 — CID 136900689

IUPACN-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide
SMILESC=CCc1cccc(/C=N\NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1O
InChIInChI=1S/C21H22N4O5/c1-2-4-15-5-3-6-17(20(15)26)14-22-23-21(27)16-7-8-18(19(13-16)25(28)29)24-9-11-30-12-10-24/h2-3,5-8,13-14,26H,1,4,9-12H2,(H,23,27)/b22-14-
InChIKeyCBTQNTSDGUTTOQ-HMAPJEAMSA-N
MW410.43 g/mol
LogP2.63
Rot. Bonds7

About N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide

N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 136900689) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID136900689
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide
SMILESC=CCc1cccc(/C=N\NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1O
InChIInChI=1S/C21H22N4O5/c1-2-4-15-5-3-6-17(20(15)26)14-22-23-21(27)16-7-8-18(19(13-16)25(28)29)24-9-11-30-12-10-24/h2-3,5-8,13-14,26H,1,4,9-12H2,(H,23,27)/b22-14-
InChIKeyCBTQNTSDGUTTOQ-HMAPJEAMSA-N
XLogP2.63
TPSA117.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide
CID 136663059
N-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 135957410
N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]furan-2-carboxamide
CID 3793255
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
3-benzamido-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135957409
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3491966
N-[2-(2-fluorophenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 39709211
1-benzyl-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 4070769
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
4-hydroxy-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
CID 108730214
2-hydroxy-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135715804
4-morpholin-4-yl-3-nitro-N-pyrimidin-2-ylbenzamide
CID 23931407

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide (CID 136900689) is N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide is C=CCc1cccc(/C=N\NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1O.
What is the InChIKey of N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is CBTQNTSDGUTTOQ-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-2-4-15-5-3-6-17(20(15)26)14-22-23-21(27)16-7-8-18(19(13-16)25(28)29)24-9-11-30-12-10-24/h2-3,5-8,13-14,26H,1,4,9-12H2,(H,23,27)/b22-14-.
What are the key properties of N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide?
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 410.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 136900689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).