3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide

C21H26N5O4+ — CID 7122998

IUPAC3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide
SMILESC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=N\NC(=O)CCc2ccccc2O)CC1
InChIInChI=1S/C21H25N5O4/c1-24-10-12-25(13-11-24)19-8-7-18(26(29)30)14-17(19)15-22-23-21(28)9-6-16-4-2-3-5-20(16)27/h2-5,7-8,14-15,27H,6,9-13H2,1H3,(H,23,28)/p+1/b22-15-
InChIKeyLYSAVHMHJSGDGL-JCMHNJIXSA-O
MW412.47 g/mol
LogP0.72
Rot. Bonds7

About 3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide

3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide (PubChem CID 7122998) has the molecular formula C21H26N5O4+ and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide
PubChem CID7122998
Molecular FormulaC21H26N5O4+
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide
SMILESC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=N\NC(=O)CCc2ccccc2O)CC1
InChIInChI=1S/C21H25N5O4/c1-24-10-12-25(13-11-24)19-8-7-18(26(29)30)14-17(19)15-22-23-21(28)9-6-16-4-2-3-5-20(16)27/h2-5,7-8,14-15,27H,6,9-13H2,1H3,(H,23,28)/p+1/b22-15-
InChIKeyLYSAVHMHJSGDGL-JCMHNJIXSA-O
XLogP0.72
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-2-phenylacetamide
CID 126013378
3-(2-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide
CID 171131742
3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 126126118
N-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 2824719
2-(2-methoxyphenoxy)-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126002244
2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
CID 4982686
N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 6034976
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
N-[(2-chloro-5-nitrophenyl)methylideneamino]-4-(1H-indol-3-yl)butanamide
CID 4517188
(2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 94837883
N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 4520791
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 3775043

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide?
The IUPAC name of 3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide (CID 7122998) is 3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide.
What is the SMILES notation for 3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide?
The canonical SMILES for 3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide is C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=N\NC(=O)CCc2ccccc2O)CC1.
What is the InChIKey of 3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide?
The InChIKey is LYSAVHMHJSGDGL-JCMHNJIXSA-O. The full InChI is InChI=1S/C21H25N5O4/c1-24-10-12-25(13-11-24)19-8-7-18(26(29)30)14-17(19)15-22-23-21(28)9-6-16-4-2-3-5-20(16)27/h2-5,7-8,14-15,27H,6,9-13H2,1H3,(H,23,28)/p+1/b22-15-.
What are the key properties of 3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide?
3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide has a molecular weight of 412.47 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide is sourced from PubChem (CID 7122998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).