N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide

C15H18ClN3O4 — CID 135747952

IUPACN-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
SMILESO=C(CN1CCCCCC1=O)N/N=C/c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C15H18ClN3O4/c16-11-6-10(7-12(20)15(11)23)8-17-18-13(21)9-19-5-3-1-2-4-14(19)22/h6-8,20,23H,1-5,9H2,(H,18,21)/b17-8+
InChIKeyPITKZCYWBCJEKV-CAOOACKPSA-N
MW339.78 g/mol
LogP1.60
Rot. Bonds4

About N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide

N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide (PubChem CID 135747952) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
PubChem CID135747952
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC NameN-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
SMILESO=C(CN1CCCCCC1=O)N/N=C/c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C15H18ClN3O4/c16-11-6-10(7-12(20)15(11)23)8-17-18-13(21)9-19-5-3-1-2-4-14(19)22/h6-8,20,23H,1-5,9H2,(H,18,21)/b17-8+
InChIKeyPITKZCYWBCJEKV-CAOOACKPSA-N
XLogP1.60
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide?
The IUPAC name of N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide (CID 135747952) is N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide?
The canonical SMILES for N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide is O=C(CN1CCCCCC1=O)N/N=C/c1cc(O)c(O)c(Cl)c1.
What is the InChIKey of N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide?
The InChIKey is PITKZCYWBCJEKV-CAOOACKPSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c16-11-6-10(7-12(20)15(11)23)8-17-18-13(21)9-19-5-3-1-2-4-14(19)22/h6-8,20,23H,1-5,9H2,(H,18,21)/b17-8+.
What are the key properties of N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide?
N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide has a molecular weight of 339.78 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide is sourced from PubChem (CID 135747952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).