N-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide

C23H25N5O — CID 16662752

IUPACN-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(N2CCN[C@@H](Cc3ccccc3)C2)nc1
InChIInChI=1S/C23H25N5O/c24-20-8-4-5-9-21(20)27-23(29)18-10-11-22(26-15-18)28-13-12-25-19(16-28)14-17-6-2-1-3-7-17/h1-11,15,19,25H,12-14,16,24H2,(H,27,29)/t19-/m0/s1
InChIKeyPTVZDUFMTBZMOQ-IBGZPJMESA-N
MW387.49 g/mol
LogP2.94
Rot. Bonds5

About N-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide

N-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide (PubChem CID 16662752) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide
PubChem CID16662752
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC NameN-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(N2CCN[C@@H](Cc3ccccc3)C2)nc1
InChIInChI=1S/C23H25N5O/c24-20-8-4-5-9-21(20)27-23(29)18-10-11-22(26-15-18)28-13-12-25-19(16-28)14-17-6-2-1-3-7-17/h1-11,15,19,25H,12-14,16,24H2,(H,27,29)/t19-/m0/s1
InChIKeyPTVZDUFMTBZMOQ-IBGZPJMESA-N
XLogP2.94
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide (CID 16662752) is N-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide is Nc1ccccc1NC(=O)c1ccc(N2CCN[C@@H](Cc3ccccc3)C2)nc1.
What is the InChIKey of N-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is PTVZDUFMTBZMOQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N5O/c24-20-8-4-5-9-21(20)27-23(29)18-10-11-22(26-15-18)28-13-12-25-19(16-28)14-17-6-2-1-3-7-17/h1-11,15,19,25H,12-14,16,24H2,(H,27,29)/t19-/m0/s1.
What are the key properties of N-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide?
N-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 387.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[(3S)-3-benzylpiperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 16662752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).