N-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide

C19H20ClN3O5 — CID 4508373

IUPACN-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2O)c1
InChIInChI=1S/C19H20ClN3O5/c1-3-5-18(24)22-13-6-7-15(20)16(9-13)21-11-12-8-14(23(26)27)10-17(19(12)25)28-4-2/h6-11,25H,3-5H2,1-2H3,(H,22,24)/b21-11+
InChIKeyQEHGDXAJPNUTIL-SRZZPIQSSA-N
MW405.84 g/mol
LogP4.84
Rot. Bonds8

About N-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide

N-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide (PubChem CID 4508373) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is N-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide
PubChem CID4508373
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC NameN-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2O)c1
InChIInChI=1S/C19H20ClN3O5/c1-3-5-18(24)22-13-6-7-15(20)16(9-13)21-11-12-8-14(23(26)27)10-17(19(12)25)28-4-2/h6-11,25H,3-5H2,1-2H3,(H,22,24)/b21-11+
InChIKeyQEHGDXAJPNUTIL-SRZZPIQSSA-N
XLogP4.84
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.84
H-Bond Donors ≤ 52
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-[4-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]propanamide
CID 3623782
N-[4-chloro-3-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]phenyl]butanamide
CID 4508173
2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenol
CID 3098656
N-[3-[(5-benzyl-3-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorophenyl]butanamide
CID 4508385
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 135643368
N-[2-[(2E)-2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]pyridine-4-carboxamide
CID 135613895
(2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135562392
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 135578890
2-chloro-6-ethoxy-4-nitrophenol
CID 71327079
2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3854518
5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 3258918
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 135643043

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide?
The IUPAC name of N-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide (CID 4508373) is N-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide.
What is the SMILES notation for N-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide?
The canonical SMILES for N-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide is CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2O)c1.
What is the InChIKey of N-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide?
The InChIKey is QEHGDXAJPNUTIL-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H20ClN3O5/c1-3-5-18(24)22-13-6-7-15(20)16(9-13)21-11-12-8-14(23(26)27)10-17(19(12)25)28-4-2/h6-11,25H,3-5H2,1-2H3,(H,22,24)/b21-11+.
What are the key properties of N-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide?
N-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide has a molecular weight of 405.84 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]butanamide is sourced from PubChem (CID 4508373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).