(3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione

C14H22N4O3 — CID 165424013

IUPAC(3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione
SMILESCCn1cncc1CN1C(=O)CN(CCOC)C(=O)[C@@H]1C
InChIInChI=1S/C14H22N4O3/c1-4-16-10-15-7-12(16)8-18-11(2)14(20)17(5-6-21-3)9-13(18)19/h7,10-11H,4-6,8-9H2,1-3H3/t11-/m0/s1
InChIKeyYLMMTLVFDRXEMV-NSHDSACASA-N
MW294.35 g/mol
LogP0.11
Rot. Bonds6

About (3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione

(3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione (PubChem CID 165424013) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione
PubChem CID165424013
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name(3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione
SMILESCCn1cncc1CN1C(=O)CN(CCOC)C(=O)[C@@H]1C
InChIInChI=1S/C14H22N4O3/c1-4-16-10-15-7-12(16)8-18-11(2)14(20)17(5-6-21-3)9-13(18)19/h7,10-11H,4-6,8-9H2,1-3H3/t11-/m0/s1
InChIKeyYLMMTLVFDRXEMV-NSHDSACASA-N
XLogP0.11
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione?
The IUPAC name of (3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione (CID 165424013) is (3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione is CCn1cncc1CN1C(=O)CN(CCOC)C(=O)[C@@H]1C.
What is the InChIKey of (3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione?
The InChIKey is YLMMTLVFDRXEMV-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4O3/c1-4-16-10-15-7-12(16)8-18-11(2)14(20)17(5-6-21-3)9-13(18)19/h7,10-11H,4-6,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione?
(3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione has a molecular weight of 294.35 g/mol, XLogP of 0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3-ethylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 165424013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).