N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide

C23H29FN4O2 — CID 30863662

IUPACN-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)CN2CCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C23H29FN4O2/c1-18-7-8-20(15-21(18)24)23(30)26-10-9-25-22(29)17-28-13-11-27(12-14-28)16-19-5-3-2-4-6-19/h2-8,15H,9-14,16-17H2,1H3,(H,25,29)(H,26,30)
InChIKeyPZIYQDDWRQFETI-UHFFFAOYSA-N
MW412.51 g/mol
LogP1.80
Rot. Bonds8

About N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 30863662) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID30863662
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC NameN-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)CN2CCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C23H29FN4O2/c1-18-7-8-20(15-21(18)24)23(30)26-10-9-25-22(29)17-28-13-11-27(12-14-28)16-19-5-3-2-4-6-19/h2-8,15H,9-14,16-17H2,1H3,(H,25,29)(H,26,30)
InChIKeyPZIYQDDWRQFETI-UHFFFAOYSA-N
XLogP1.80
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.80
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-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
2-(4-benzylpiperazin-1-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119500637
2-(4-benzylpiperazin-1-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119505382
3-fluoro-4-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8546489
3-fluoro-4-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide
CID 39145303
1-benzyl-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 24668547
3-fluoro-4-methyl-N-[2-(5-pyrrolidin-1-ylpentanoylamino)ethyl]benzamide
CID 47078971
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 18158083
N-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 33328550
3-fluoro-4-methyl-N-[2-(3-phenoxypropanoylamino)ethyl]benzamide
CID 35350696
N-[2-[(2-amino-3-phenylpropanoyl)amino]ethyl]-3-fluoro-4-methylbenzamide;hydrochloride
CID 119279019
3-fluoro-N-[2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]-4-methylbenzamide
CID 33326769

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide (CID 30863662) is N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(=O)CN2CCN(Cc3ccccc3)CC2)cc1F.
What is the InChIKey of N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is PZIYQDDWRQFETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-18-7-8-20(15-21(18)24)23(30)26-10-9-25-22(29)17-28-13-11-27(12-14-28)16-19-5-3-2-4-6-19/h2-8,15H,9-14,16-17H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 412.51 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 30863662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).