N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide

C17H17BrN4O4 — CID 6905944

IUPACN-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccnc2)cc(Br)c1OCC(N)=O
InChIInChI=1S/C17H17BrN4O4/c1-2-25-14-7-11(6-13(18)16(14)26-10-15(19)23)8-21-22-17(24)12-4-3-5-20-9-12/h3-9H,2,10H2,1H3,(H2,19,23)(H,22,24)/b21-8+
InChIKeySSOXHJKRNIZWIP-ODCIPOBUSA-N
MW421.25 g/mol
LogP1.87
Rot. Bonds8

About N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide

N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide (PubChem CID 6905944) has the molecular formula C17H17BrN4O4 and a molecular weight of 421.25 g/mol. Its IUPAC name is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide
PubChem CID6905944
Molecular FormulaC17H17BrN4O4
Molecular Weight421.25 g/mol
Exact Mass420.04
IUPAC NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccnc2)cc(Br)c1OCC(N)=O
InChIInChI=1S/C17H17BrN4O4/c1-2-25-14-7-11(6-13(18)16(14)26-10-15(19)23)8-21-22-17(24)12-4-3-5-20-9-12/h3-9H,2,10H2,1H3,(H2,19,23)(H,22,24)/b21-8+
InChIKeySSOXHJKRNIZWIP-ODCIPOBUSA-N
XLogP1.87
TPSA115.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide (CID 6905944) is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide is CCOc1cc(/C=N/NC(=O)c2cccnc2)cc(Br)c1OCC(N)=O.
What is the InChIKey of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is SSOXHJKRNIZWIP-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H17BrN4O4/c1-2-25-14-7-11(6-13(18)16(14)26-10-15(19)23)8-21-22-17(24)12-4-3-5-20-9-12/h3-9H,2,10H2,1H3,(H2,19,23)(H,22,24)/b21-8+.
What are the key properties of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide?
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 421.25 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 6905944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).