(2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid

C21H30N4O3 — CID 154941426

IUPAC(2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
SMILESCCc1cc(NC2(C#N)CCC2)ccc1OCCN1CCN(C(=O)O)[C@@H](C)C1
InChIInChI=1S/C21H30N4O3/c1-3-17-13-18(23-21(15-22)7-4-8-21)5-6-19(17)28-12-11-24-9-10-25(20(26)27)16(2)14-24/h5-6,13,16,23H,3-4,7-12,14H2,1-2H3,(H,26,27)/t16-/m0/s1
InChIKeyQBRIRJMYMYIUGH-INIZCTEOSA-N
MW386.50 g/mol
LogP3.17
Rot. Bonds7

About (2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 154941426) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID154941426
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
SMILESCCc1cc(NC2(C#N)CCC2)ccc1OCCN1CCN(C(=O)O)[C@@H](C)C1
InChIInChI=1S/C21H30N4O3/c1-3-17-13-18(23-21(15-22)7-4-8-21)5-6-19(17)28-12-11-24-9-10-25(20(26)27)16(2)14-24/h5-6,13,16,23H,3-4,7-12,14H2,1-2H3,(H,26,27)/t16-/m0/s1
InChIKeyQBRIRJMYMYIUGH-INIZCTEOSA-N
XLogP3.17
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate
CID 154945149
4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
CID 154945214
(2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
CID 154941355
2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid
CID 178006537
tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate
CID 154945175
4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid
CID 154941459
2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63608700
butyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate
CID 154941367
4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid
CID 68651622
(2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 67526452
4-(2-aminoethyl)-2-methylpiperazine-1-carboxylic acid
CID 67016354
1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 82054261

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid (CID 154941426) is (2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid is CCc1cc(NC2(C#N)CCC2)ccc1OCCN1CCN(C(=O)O)[C@@H](C)C1.
What is the InChIKey of (2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is QBRIRJMYMYIUGH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-3-17-13-18(23-21(15-22)7-4-8-21)5-6-19(17)28-12-11-24-9-10-25(20(26)27)16(2)14-24/h5-6,13,16,23H,3-4,7-12,14H2,1-2H3,(H,26,27)/t16-/m0/s1.
What are the key properties of (2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 386.50 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 154941426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).