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

C22H29N5O2 — CID 113120301

IUPAC3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(N2CCN(C)CC2)cc1)Cc1ccccn1
InChIInChI=1S/C22H29N5O2/c1-18(28)27(17-20-5-3-4-11-23-20)12-10-22(29)24-19-6-8-21(9-7-19)26-15-13-25(2)14-16-26/h3-9,11H,10,12-17H2,1-2H3,(H,24,29)
InChIKeyVMPZFMSMVQZSDJ-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.21
Rot. Bonds7

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

3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 113120301) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID113120301
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(N2CCN(C)CC2)cc1)Cc1ccccn1
InChIInChI=1S/C22H29N5O2/c1-18(28)27(17-20-5-3-4-11-23-20)12-10-22(29)24-19-6-8-21(9-7-19)26-15-13-25(2)14-16-26/h3-9,11H,10,12-17H2,1-2H3,(H,24,29)
InChIKeyVMPZFMSMVQZSDJ-UHFFFAOYSA-N
XLogP2.21
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.21
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

N-(4-acetylphenyl)-3-[acetyl(pyridin-2-ylmethyl)amino]propanamide
CID 113120287
N-(3-acetamidophenyl)-3-[acetyl(pyridin-2-ylmethyl)amino]propanamide
CID 113120288
3-[acetyl(pyridin-2-ylmethyl)amino]-N-(3,5-dichlorophenyl)propanamide
CID 113120324
3-[acetyl(pyridin-2-ylmethyl)amino]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 113120316
3-[acetyl(pyridin-2-ylmethyl)amino]-N-prop-2-enylpropanamide
CID 113120148
3-[acetyl(pyridin-2-ylmethyl)amino]-N-(2-methoxyphenyl)propanamide
CID 113120272
3-[acetyl(2-phenylethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 113120869
3-[acetyl(2-methylpropyl)amino]-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 113116063
3-[acetyl(pyridin-2-ylmethyl)amino]-N-cycloheptylpropanamide
CID 113120220
2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 113163705
3-[acetyl(2-phenylethyl)amino]-N-(4-piperidin-1-ylphenyl)propanamide
CID 113120870
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 109004730

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 113120301) is 3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is CC(=O)N(CCC(=O)Nc1ccc(N2CCN(C)CC2)cc1)Cc1ccccn1.
What is the InChIKey of 3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is VMPZFMSMVQZSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-18(28)27(17-20-5-3-4-11-23-20)12-10-22(29)24-19-6-8-21(9-7-19)26-15-13-25(2)14-16-26/h3-9,11H,10,12-17H2,1-2H3,(H,24,29).
What are the key properties of 3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 395.51 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 113120301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).