N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide

C24H24ClN5O2 — CID 122662181

IUPACN-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide
SMILES[H]/N=C(\c1ccncc1)c1cc(NC(=O)C2CN(Cc3ccc(Cl)cc3)CCO2)ccc1N
InChIInChI=1S/C24H24ClN5O2/c25-18-3-1-16(2-4-18)14-30-11-12-32-22(15-30)24(31)29-19-5-6-21(26)20(13-19)23(27)17-7-9-28-10-8-17/h1-10,13,22,27H,11-12,14-15,26H2,(H,29,31)/b27-23+
InChIKeyYXQUFZVXINFNRL-SLEBQGDGSA-N
MW449.94 g/mol
LogP3.57
Rot. Bonds6

About N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide

N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide (PubChem CID 122662181) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide
PubChem CID122662181
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC NameN-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide
SMILES[H]/N=C(\c1ccncc1)c1cc(NC(=O)C2CN(Cc3ccc(Cl)cc3)CCO2)ccc1N
InChIInChI=1S/C24H24ClN5O2/c25-18-3-1-16(2-4-18)14-30-11-12-32-22(15-30)24(31)29-19-5-6-21(26)20(13-19)23(27)17-7-9-28-10-8-17/h1-10,13,22,27H,11-12,14-15,26H2,(H,29,31)/b27-23+
InChIKeyYXQUFZVXINFNRL-SLEBQGDGSA-N
XLogP3.57
TPSA104.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide?
The IUPAC name of N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide (CID 122662181) is N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide?
The canonical SMILES for N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide is [H]/N=C(\c1ccncc1)c1cc(NC(=O)C2CN(Cc3ccc(Cl)cc3)CCO2)ccc1N.
What is the InChIKey of N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide?
The InChIKey is YXQUFZVXINFNRL-SLEBQGDGSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c25-18-3-1-16(2-4-18)14-30-11-12-32-22(15-30)24(31)29-19-5-6-21(26)20(13-19)23(27)17-7-9-28-10-8-17/h1-10,13,22,27H,11-12,14-15,26H2,(H,29,31)/b27-23+.
What are the key properties of N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide?
N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide has a molecular weight of 449.94 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-4-[(4-chlorophenyl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 122662181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).