3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid

C16H23N3O3 — CID 170440463

IUPAC3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid
SMILESC[C@@H]1CNCCN1C(=O)N(C)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H23N3O3/c1-12-11-17-9-10-19(12)16(22)18(2)14-6-3-13(4-7-14)5-8-15(20)21/h3-4,6-7,12,17H,5,8-11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyFAAJOZWRNLXJGB-GFCCVEGCSA-N
MW305.38 g/mol
LogP1.55
Rot. Bonds4

About 3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid

3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid (PubChem CID 170440463) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid
PubChem CID170440463
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid
SMILESC[C@@H]1CNCCN1C(=O)N(C)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H23N3O3/c1-12-11-17-9-10-19(12)16(22)18(2)14-6-3-13(4-7-14)5-8-15(20)21/h3-4,6-7,12,17H,5,8-11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyFAAJOZWRNLXJGB-GFCCVEGCSA-N
XLogP1.55
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 82705117
3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 94993777
1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride
CID 119473497
[4-(dimethylamino)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 50999638
3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane
CID 145342003
1-[4-(2-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119470130
2,2,2-trifluoroacetic acid;(2S)-N,N,2-trimethylpiperazine-1-carboxamide
CID 175748741
N-methyl-N-(4-propylphenyl)piperazine-1-carboxamide
CID 115171520
1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one
CID 119471180
(4-ethylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705638
3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid
CID 28759950
3-(4-piperidin-3-ylphenyl)propanoic acid
CID 116988287

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid (CID 170440463) is 3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid is C[C@@H]1CNCCN1C(=O)N(C)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is FAAJOZWRNLXJGB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-12-11-17-9-10-19(12)16(22)18(2)14-6-3-13(4-7-14)5-8-15(20)21/h3-4,6-7,12,17H,5,8-11H2,1-2H3,(H,20,21)/t12-/m1/s1.
What are the key properties of 3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid?
3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 305.38 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 170440463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).