N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide

C23H30N3O2+ — CID 9105902

IUPACN-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide
SMILESCC(=O)N[C@H](CC(=O)N1CC[NH+](Cc2cccc(C)c2)CC1)c1ccccc1
InChIInChI=1S/C23H29N3O2/c1-18-7-6-8-20(15-18)17-25-11-13-26(14-12-25)23(28)16-22(24-19(2)27)21-9-4-3-5-10-21/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,24,27)/p+1/t22-/m1/s1
InChIKeyUDYWNPGTTHLIIO-JOCHJYFZSA-O
MW380.51 g/mol
LogP1.49
Rot. Bonds6

About N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide

N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide (PubChem CID 9105902) has the molecular formula C23H30N3O2+ and a molecular weight of 380.51 g/mol. Its IUPAC name is N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide
PubChem CID9105902
Molecular FormulaC23H30N3O2+
Molecular Weight380.51 g/mol
Exact Mass380.23
IUPAC NameN-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide
SMILESCC(=O)N[C@H](CC(=O)N1CC[NH+](Cc2cccc(C)c2)CC1)c1ccccc1
InChIInChI=1S/C23H29N3O2/c1-18-7-6-8-20(15-18)17-25-11-13-26(14-12-25)23(28)16-22(24-19(2)27)21-9-4-3-5-10-21/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,24,27)/p+1/t22-/m1/s1
InChIKeyUDYWNPGTTHLIIO-JOCHJYFZSA-O
XLogP1.49
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide
CID 9226133
N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 9105903
N-[3-(4-benzhydrylpiperazin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 85475091
N-[3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 78773774
methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8810437
N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 41154962
N-[1-(4-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 51194749
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide;hydrochloride
CID 119561695
1-(3-acetamido-3-phenylpropanoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251493
N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 42904870
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9163568

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide?
The IUPAC name of N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide (CID 9105902) is N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide.
What is the SMILES notation for N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide?
The canonical SMILES for N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide is CC(=O)N[C@H](CC(=O)N1CC[NH+](Cc2cccc(C)c2)CC1)c1ccccc1.
What is the InChIKey of N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide?
The InChIKey is UDYWNPGTTHLIIO-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H29N3O2/c1-18-7-6-8-20(15-18)17-25-11-13-26(14-12-25)23(28)16-22(24-19(2)27)21-9-4-3-5-10-21/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,24,27)/p+1/t22-/m1/s1.
What are the key properties of N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide?
N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide has a molecular weight of 380.51 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide is sourced from PubChem (CID 9105902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).