2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride

C22H20ClN5O — CID 173038122

IUPAC2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride
SMILESCl.NCc1ccc(-c2nc3ccnc(C(N)=NO)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C22H19N5O.ClH/c23-13-14-6-8-16(9-7-14)20-17(15-4-2-1-3-5-15)12-18-19(26-20)10-11-25-21(18)22(24)27-28;/h1-12,28H,13,23H2,(H2,24,27);1H
InChIKeyMESMXOPPDIBSQR-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.94
Rot. Bonds4

About 2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride

2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride (PubChem CID 173038122) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride
PubChem CID173038122
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride
SMILESCl.NCc1ccc(-c2nc3ccnc(C(N)=NO)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C22H19N5O.ClH/c23-13-14-6-8-16(9-7-14)20-17(15-4-2-1-3-5-15)12-18-19(26-20)10-11-25-21(18)22(24)27-28;/h1-12,28H,13,23H2,(H2,24,27);1H
InChIKeyMESMXOPPDIBSQR-UHFFFAOYSA-N
XLogP3.94
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride (CID 173038122) is 2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride is Cl.NCc1ccc(-c2nc3ccnc(C(N)=NO)c3cc2-c2ccccc2)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride?
The InChIKey is MESMXOPPDIBSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O.ClH/c23-13-14-6-8-16(9-7-14)20-17(15-4-2-1-3-5-15)12-18-19(26-20)10-11-25-21(18)22(24)27-28;/h1-12,28H,13,23H2,(H2,24,27);1H.
What are the key properties of 2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride?
2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride has a molecular weight of 405.89 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride is sourced from PubChem (CID 173038122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).