(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine

C18H28N6O — CID 95332993

IUPAC(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine
SMILESCCOCCN1CCN(Cc2nnnn2-c2ccccc2)C[C@@H]1CC
InChIInChI=1S/C18H28N6O/c1-3-16-14-22(10-11-23(16)12-13-25-4-2)15-18-19-20-21-24(18)17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3/t16-/m0/s1
InChIKeyVVWWGGWHNBLGOB-INIZCTEOSA-N
MW344.46 g/mol
LogP1.60
Rot. Bonds8

About (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine

(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine (PubChem CID 95332993) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine.

Molecular Properties

Compound Name(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine
PubChem CID95332993
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine
SMILESCCOCCN1CCN(Cc2nnnn2-c2ccccc2)C[C@@H]1CC
InChIInChI=1S/C18H28N6O/c1-3-16-14-22(10-11-23(16)12-13-25-4-2)15-18-19-20-21-24(18)17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3/t16-/m0/s1
InChIKeyVVWWGGWHNBLGOB-INIZCTEOSA-N
XLogP1.60
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136745062
(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 95332281
(3R,4S)-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410432
ethyl (3R)-1-[(1-phenyltetrazol-5-yl)methyl]piperidine-3-carboxylate
CID 31314529
N-methyl-1-[(1-phenyltetrazol-5-yl)methyl]piperidin-3-amine;hydrochloride
CID 119920301
1-[(1-phenyltetrazol-5-yl)methyl]azepane
CID 47010715
2-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 86895063
5-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole
CID 128982309
1-benzyl-2-ethyl-4-(1-phenyltetrazol-5-yl)piperazine
CID 133458550
[(2S,4R)-4-methoxy-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-2-yl]methanol
CID 128970681
ethyl 4-oxo-4-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butanoate
CID 30936106
N,N-dimethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine-1-carboxamide
CID 37206138

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine?
The IUPAC name of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine (CID 95332993) is (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine.
What is the SMILES notation for (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine?
The canonical SMILES for (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine is CCOCCN1CCN(Cc2nnnn2-c2ccccc2)C[C@@H]1CC.
What is the InChIKey of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine?
The InChIKey is VVWWGGWHNBLGOB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N6O/c1-3-16-14-22(10-11-23(16)12-13-25-4-2)15-18-19-20-21-24(18)17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine?
(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine has a molecular weight of 344.46 g/mol, XLogP of 1.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine is sourced from PubChem (CID 95332993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).