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

C25H28ClN5O — CID 11712071

IUPACN-(2-aminophenyl)-4-[3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
SMILESCCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1
InChIInChI=1S/C25H28ClN5O/c1-2-30-11-13-31(14-12-30)17-18-15-21(26)24(28-16-18)19-7-9-20(10-8-19)25(32)29-23-6-4-3-5-22(23)27/h3-10,15-16H,2,11-14,17,27H2,1H3,(H,29,32)
InChIKeyUAEARXVVDWXLHE-UHFFFAOYSA-N
MW449.99 g/mol
LogP4.37
Rot. Bonds6

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

N-(2-aminophenyl)-4-[3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide (PubChem CID 11712071) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
PubChem CID11712071
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC NameN-(2-aminophenyl)-4-[3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
SMILESCCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1
InChIInChI=1S/C25H28ClN5O/c1-2-30-11-13-31(14-12-30)17-18-15-21(26)24(28-16-18)19-7-9-20(10-8-19)25(32)29-23-6-4-3-5-22(23)27/h3-10,15-16H,2,11-14,17,27H2,1H3,(H,29,32)
InChIKeyUAEARXVVDWXLHE-UHFFFAOYSA-N
XLogP4.37
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.37
H-Bond Donors ≤ 52
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)-4-[3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide (CID 11712071) is N-(2-aminophenyl)-4-[3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide is CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1.
What is the InChIKey of N-(2-aminophenyl)-4-[3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
The InChIKey is UAEARXVVDWXLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-2-30-11-13-31(14-12-30)17-18-15-21(26)24(28-16-18)19-7-9-20(10-8-19)25(32)29-23-6-4-3-5-22(23)27/h3-10,15-16H,2,11-14,17,27H2,1H3,(H,29,32).
What are the key properties of N-(2-aminophenyl)-4-[3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
N-(2-aminophenyl)-4-[3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide has a molecular weight of 449.99 g/mol, XLogP of 4.37, 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-[3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 11712071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).