N-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide

C18H27N3O3 — CID 98799013

IUPACN-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide
SMILESCOc1cccc(C[C@H](NC(C)=O)C(=O)N2CCN(C)C[C@@H]2C)c1
InChIInChI=1S/C18H27N3O3/c1-13-12-20(3)8-9-21(13)18(23)17(19-14(2)22)11-15-6-5-7-16(10-15)24-4/h5-7,10,13,17H,8-9,11-12H2,1-4H3,(H,19,22)/t13-,17-/m0/s1
InChIKeyNPWRHIFHWDRJEV-GUYCJALGSA-N
MW333.43 g/mol
LogP0.90
Rot. Bonds5

About N-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide

N-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide (PubChem CID 98799013) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide
PubChem CID98799013
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC NameN-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide
SMILESCOc1cccc(C[C@H](NC(C)=O)C(=O)N2CCN(C)C[C@@H]2C)c1
InChIInChI=1S/C18H27N3O3/c1-13-12-20(3)8-9-21(13)18(23)17(19-14(2)22)11-15-6-5-7-16(10-15)24-4/h5-7,10,13,17H,8-9,11-12H2,1-4H3,(H,19,22)/t13-,17-/m0/s1
InChIKeyNPWRHIFHWDRJEV-GUYCJALGSA-N
XLogP0.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide with MolForge

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Related Compounds

1-[(2S)-2-acetamido-3-(3-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 94676556
N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide
CID 120745815
2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 103814570
N-[1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 541954
1-(1,4-dimethylpiperazin-2-yl)-2-(3-methoxyphenyl)ethanone
CID 79659383
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
2-acetamido-3-[(3-methoxyphenyl)methoxy]propanoic acid
CID 65443170
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzamide
CID 110347364
(2S)-2-acetamido-3-(3-methoxyphenyl)-N-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)propanamide
CID 40783703
methyl 2-acetamido-3-[(3-methoxyphenyl)methyl-methylamino]propanoate
CID 65475947
N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 38574785

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide (CID 98799013) is N-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide is COc1cccc(C[C@H](NC(C)=O)C(=O)N2CCN(C)C[C@@H]2C)c1.
What is the InChIKey of N-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide?
The InChIKey is NPWRHIFHWDRJEV-GUYCJALGSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-12-20(3)8-9-21(13)18(23)17(19-14(2)22)11-15-6-5-7-16(10-15)24-4/h5-7,10,13,17H,8-9,11-12H2,1-4H3,(H,19,22)/t13-,17-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide?
N-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide has a molecular weight of 333.43 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 98799013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).