2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide

C26H36N4O2 — CID 55638967

IUPAC2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
SMILESCc1ccccc1C(=O)NC(C(=O)NCCCN1CCN(c2ccccc2)CC1)C(C)C
InChIInChI=1S/C26H36N4O2/c1-20(2)24(28-25(31)23-13-8-7-10-21(23)3)26(32)27-14-9-15-29-16-18-30(19-17-29)22-11-5-4-6-12-22/h4-8,10-13,20,24H,9,14-19H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyPXTKYNAATYQUMZ-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.08
Rot. Bonds9

About 2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide

2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide (PubChem CID 55638967) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
PubChem CID55638967
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
SMILESCc1ccccc1C(=O)NC(C(=O)NCCCN1CCN(c2ccccc2)CC1)C(C)C
InChIInChI=1S/C26H36N4O2/c1-20(2)24(28-25(31)23-13-8-7-10-21(23)3)26(32)27-14-9-15-29-16-18-30(19-17-29)22-11-5-4-6-12-22/h4-8,10-13,20,24H,9,14-19H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyPXTKYNAATYQUMZ-UHFFFAOYSA-N
XLogP3.08
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide
CID 46402931
2-methyl-N-[4-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxopentan-2-yl]benzamide
CID 55624203
2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51941916
2-methyl-N-[3-methyl-1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide
CID 51221514
2,5-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224502
3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 120504407
N-[1-[3-(4-benzylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55634046
2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119392237
N-[3-(4-phenylpiperazin-1-yl)propyl]-2-propan-2-ylsulfonylpropanamide
CID 55965939
2-chloro-N-[1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxopropan-2-yl]benzamide
CID 55652300
N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51155778
(2S)-2-amino-3,3-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide
CID 119901943

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide (CID 55638967) is 2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide is Cc1ccccc1C(=O)NC(C(=O)NCCCN1CCN(c2ccccc2)CC1)C(C)C.
What is the InChIKey of 2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide?
The InChIKey is PXTKYNAATYQUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-20(2)24(28-25(31)23-13-8-7-10-21(23)3)26(32)27-14-9-15-29-16-18-30(19-17-29)22-11-5-4-6-12-22/h4-8,10-13,20,24H,9,14-19H2,1-3H3,(H,27,32)(H,28,31).
What are the key properties of 2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide?
2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide has a molecular weight of 436.60 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide is sourced from PubChem (CID 55638967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).