N-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide

C26H31N5O — CID 11633344

IUPACN-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide
SMILESCCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C)c2)CC1
InChIInChI=1S/C26H31N5O/c1-3-30-12-14-31(15-13-30)18-20-16-19(2)25(28-17-20)21-8-10-22(11-9-21)26(32)29-24-7-5-4-6-23(24)27/h4-11,16-17H,3,12-15,18,27H2,1-2H3,(H,29,32)
InChIKeyBCXCWJVLSDITQU-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.03
Rot. Bonds6

About N-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide

N-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide (PubChem CID 11633344) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide
PubChem CID11633344
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC NameN-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide
SMILESCCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C)c2)CC1
InChIInChI=1S/C26H31N5O/c1-3-30-12-14-31(15-13-30)18-20-16-19(2)25(28-17-20)21-8-10-22(11-9-21)26(32)29-24-7-5-4-6-23(24)27/h4-11,16-17H,3,12-15,18,27H2,1-2H3,(H,29,32)
InChIKeyBCXCWJVLSDITQU-UHFFFAOYSA-N
XLogP4.03
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-Methyl-N-4-pyridinylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide (CID 11633344) is N-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide is CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C)c2)CC1.
What is the InChIKey of N-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide?
The InChIKey is BCXCWJVLSDITQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-3-30-12-14-31(15-13-30)18-20-16-19(2)25(28-17-20)21-8-10-22(11-9-21)26(32)29-24-7-5-4-6-23(24)27/h4-11,16-17H,3,12-15,18,27H2,1-2H3,(H,29,32).
What are the key properties of N-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide?
N-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide has a molecular weight of 429.57 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-2-pyridinyl]benzamide is sourced from PubChem (CID 11633344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).