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

C15H22N4O3 — CID 165418877

IUPAC(3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione
SMILESCOCCN1CC(=O)N(Cc2nccn2C2CC2)[C@@H](C)C1=O
InChIInChI=1S/C15H22N4O3/c1-11-15(21)17(7-8-22-2)10-14(20)19(11)9-13-16-5-6-18(13)12-3-4-12/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-/m0/s1
InChIKeyNLEDXQIVAUAURE-NSHDSACASA-N
MW306.37 g/mol
LogP0.42
Rot. Bonds6

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

(3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione (PubChem CID 165418877) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione
PubChem CID165418877
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name(3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione
SMILESCOCCN1CC(=O)N(Cc2nccn2C2CC2)[C@@H](C)C1=O
InChIInChI=1S/C15H22N4O3/c1-11-15(21)17(7-8-22-2)10-14(20)19(11)9-13-16-5-6-18(13)12-3-4-12/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-/m0/s1
InChIKeyNLEDXQIVAUAURE-NSHDSACASA-N
XLogP0.42
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione?
The IUPAC name of (3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione (CID 165418877) is (3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione is COCCN1CC(=O)N(Cc2nccn2C2CC2)[C@@H](C)C1=O.
What is the InChIKey of (3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione?
The InChIKey is NLEDXQIVAUAURE-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N4O3/c1-11-15(21)17(7-8-22-2)10-14(20)19(11)9-13-16-5-6-18(13)12-3-4-12/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione?
(3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione has a molecular weight of 306.37 g/mol, XLogP of 0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 165418877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).