N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

C20H18ClN5O5 — CID 4087721

IUPACN-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCOc1ccc(C=NNC(=O)Cn2cc([N+](=O)[O-])cn2)cc1COc1ccccc1Cl
InChIInChI=1S/C20H18ClN5O5/c1-30-18-7-6-14(8-15(18)13-31-19-5-3-2-4-17(19)21)9-22-24-20(27)12-25-11-16(10-23-25)26(28)29/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeyMEELODZTVFNEEK-UHFFFAOYSA-N
MW443.85 g/mol
LogP3.18
Rot. Bonds9

About N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 4087721) has the molecular formula C20H18ClN5O5 and a molecular weight of 443.85 g/mol. Its IUPAC name is N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID4087721
Molecular FormulaC20H18ClN5O5
Molecular Weight443.85 g/mol
Exact Mass443.10
IUPAC NameN-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCOc1ccc(C=NNC(=O)Cn2cc([N+](=O)[O-])cn2)cc1COc1ccccc1Cl
InChIInChI=1S/C20H18ClN5O5/c1-30-18-7-6-14(8-15(18)13-31-19-5-3-2-4-17(19)21)9-22-24-20(27)12-25-11-16(10-23-25)26(28)29/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeyMEELODZTVFNEEK-UHFFFAOYSA-N
XLogP3.18
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 3572062
[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532467
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 19660269
[3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 19660229
N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 6872852
N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 19659756
N'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 19659029
1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea
CID 28896229
2-(4-bromopyrazol-1-yl)-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 6114291
N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-2-methylaniline
CID 4594928
N-[(4-chloro-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1138089
N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 5098169

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (CID 4087721) is N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is COc1ccc(C=NNC(=O)Cn2cc([N+](=O)[O-])cn2)cc1COc1ccccc1Cl.
What is the InChIKey of N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is MEELODZTVFNEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O5/c1-30-18-7-6-14(8-15(18)13-31-19-5-3-2-4-17(19)21)9-22-24-20(27)12-25-11-16(10-23-25)26(28)29/h2-11H,12-13H2,1H3,(H,24,27).
What are the key properties of N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 443.85 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 4087721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).