2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

C21H27N5O2 — CID 113163705

IUPAC2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCC(=O)N(CC(=O)Nc1ccc(N2CCN(C)CC2)cc1)Cc1cccnc1
InChIInChI=1S/C21H27N5O2/c1-17(27)26(15-18-4-3-9-22-14-18)16-21(28)23-19-5-7-20(8-6-19)25-12-10-24(2)11-13-25/h3-9,14H,10-13,15-16H2,1-2H3,(H,23,28)
InChIKeyNMMPBEKUMRVSFL-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.82
Rot. Bonds6

About 2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (PubChem CID 113163705) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
PubChem CID113163705
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCC(=O)N(CC(=O)Nc1ccc(N2CCN(C)CC2)cc1)Cc1cccnc1
InChIInChI=1S/C21H27N5O2/c1-17(27)26(15-18-4-3-9-22-14-18)16-21(28)23-19-5-7-20(8-6-19)25-12-10-24(2)11-13-25/h3-9,14H,10-13,15-16H2,1-2H3,(H,23,28)
InChIKeyNMMPBEKUMRVSFL-UHFFFAOYSA-N
XLogP1.82
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[acetyl(pyridin-3-ylmethyl)amino]-N-(4-methylphenyl)acetamide
CID 113163640
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(pyridin-3-ylmethylamino)acetamide
CID 108999433
3-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperidin-1-yl)phenyl]propanamide
CID 113120493
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(4-phenoxyphenyl)acetamide
CID 113163707
2-[acetyl(pyridin-4-ylmethyl)amino]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 113163901
2-[acetyl(benzyl)amino]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 113161313
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-pyridin-3-ylbutanamide
CID 110425405
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea
CID 48759640
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 113163658
1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976889
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)acetamide
CID 113163586
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113163672

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (CID 113163705) is 2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is CC(=O)N(CC(=O)Nc1ccc(N2CCN(C)CC2)cc1)Cc1cccnc1.
What is the InChIKey of 2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is NMMPBEKUMRVSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-17(27)26(15-18-4-3-9-22-14-18)16-21(28)23-19-5-7-20(8-6-19)25-12-10-24(2)11-13-25/h3-9,14H,10-13,15-16H2,1-2H3,(H,23,28).
What are the key properties of 2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 381.48 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 113163705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).