(2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid

C16H23N3O3 — CID 67526452

IUPAC(2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC(=O)Nc1ccc(CN2CCN(C(=O)O)[C@@H](C)C2)c(C)c1
InChIInChI=1S/C16H23N3O3/c1-11-8-15(17-13(3)20)5-4-14(11)10-18-6-7-19(16(21)22)12(2)9-18/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,17,20)(H,21,22)/t12-/m0/s1
InChIKeyXLJKNXSSKQLVSD-LBPRGKRZSA-N
MW305.38 g/mol
LogP2.14
Rot. Bonds3

About (2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 67526452) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID67526452
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC(=O)Nc1ccc(CN2CCN(C(=O)O)[C@@H](C)C2)c(C)c1
InChIInChI=1S/C16H23N3O3/c1-11-8-15(17-13(3)20)5-4-14(11)10-18-6-7-19(16(21)22)12(2)9-18/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,17,20)(H,21,22)/t12-/m0/s1
InChIKeyXLJKNXSSKQLVSD-LBPRGKRZSA-N
XLogP2.14
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 68892622
2-[4-[2-(4-acetamidoanilino)-2-oxoethyl]-3-methylpiperazin-1-yl]-N-(4-acetamidophenyl)acetamide
CID 55627394
2-methyl-4-(methylaminomethyl)piperazine-1-carboxylic acid
CID 143678012
N-[4-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetamide
CID 50968007
2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid
CID 63619708
(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 87614140
2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid
CID 73306092
4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline
CID 166643143
4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 66721483
4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid
CID 68651622
1-[1-[(2R)-2-methyl-4-[(2-methyl-4-pyridin-2-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 161223564
(2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 67526816

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid (CID 67526452) is (2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid is CC(=O)Nc1ccc(CN2CCN(C(=O)O)[C@@H](C)C2)c(C)c1.
What is the InChIKey of (2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is XLJKNXSSKQLVSD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11-8-15(17-13(3)20)5-4-14(11)10-18-6-7-19(16(21)22)12(2)9-18/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,17,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67526452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).