2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid

C21H27N3O3 — CID 119912970

IUPAC2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H27N3O3/c1-16(21(26)27)22(2)15-20(25)24-12-10-23(11-13-24)14-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16H,10-15H2,1-2H3,(H,26,27)
InChIKeyONAQIOAJOCTZDH-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.89
Rot. Bonds6

About 2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid

2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid (PubChem CID 119912970) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid
PubChem CID119912970
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H27N3O3/c1-16(21(26)27)22(2)15-20(25)24-12-10-23(11-13-24)14-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16H,10-15H2,1-2H3,(H,26,27)
InChIKeyONAQIOAJOCTZDH-UHFFFAOYSA-N
XLogP1.89
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 67588371
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295
3-amino-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119834694
(2R)-2-amino-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propan-1-one
CID 119834679
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9397565
(2R)-2-[methyl(naphthalen-1-ylmethyl)amino]propanoic acid
CID 94522375
(2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide
CID 25439831
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912513
2-(cyclopropylmethylamino)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
CID 119834681
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119834691
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17384961

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid (CID 119912970) is 2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid is CC(C(=O)O)N(C)CC(=O)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid?
The InChIKey is ONAQIOAJOCTZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16(21(26)27)22(2)15-20(25)24-12-10-23(11-13-24)14-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16H,10-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid?
2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 369.47 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 119912970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).