N-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide

C20H23N3O5 — CID 3252577

IUPACN-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCCC(C)Oc1ccc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23N3O5/c1-4-14(2)28-18-10-9-15(11-19(18)27-3)13-21-22-20(24)12-16-7-5-6-8-17(16)23(25)26/h5-11,13-14H,4,12H2,1-3H3,(H,22,24)
InChIKeyVQNLQQHCIDLJTC-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.47
Rot. Bonds9

About N-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 3252577) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is N-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID3252577
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC NameN-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCCC(C)Oc1ccc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23N3O5/c1-4-14(2)28-18-10-9-15(11-19(18)27-3)13-21-22-20(24)12-16-7-5-6-8-17(16)23(25)26/h5-11,13-14H,4,12H2,1-3H3,(H,22,24)
InChIKeyVQNLQQHCIDLJTC-UHFFFAOYSA-N
XLogP3.47
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551020
N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124553440
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124553151
N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3413391
N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline
CID 6264604
N-[(4-methylphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3663531
N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549994
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-methylpropanamide
CID 94833655
methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124553656
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3513205
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 110525209
N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378589

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide (CID 3252577) is N-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide is CCC(C)Oc1ccc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is VQNLQQHCIDLJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-4-14(2)28-18-10-9-15(11-19(18)27-3)13-21-22-20(24)12-16-7-5-6-8-17(16)23(25)26/h5-11,13-14H,4,12H2,1-3H3,(H,22,24).
What are the key properties of N-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 385.42 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3252577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).