N-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide

C15H28N4O2 — CID 98767203

IUPACN-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide
SMILESC[C@H](O)CN1CCN(CC(=O)N(C)C(C)(C)C#N)C[C@H]1C
InChIInChI=1S/C15H28N4O2/c1-12-8-18(6-7-19(12)9-13(2)20)10-14(21)17(5)15(3,4)11-16/h12-13,20H,6-10H2,1-5H3/t12-,13+/m1/s1
InChIKeyJIYSKVZCFMEGKT-OLZOCXBDSA-N
MW296.42 g/mol
LogP0.13
Rot. Bonds5

About N-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide

N-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide (PubChem CID 98767203) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide
PubChem CID98767203
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC NameN-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide
SMILESC[C@H](O)CN1CCN(CC(=O)N(C)C(C)(C)C#N)C[C@H]1C
InChIInChI=1S/C15H28N4O2/c1-12-8-18(6-7-19(12)9-13(2)20)10-14(21)17(5)15(3,4)11-16/h12-13,20H,6-10H2,1-5H3/t12-,13+/m1/s1
InChIKeyJIYSKVZCFMEGKT-OLZOCXBDSA-N
XLogP0.13
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide (CID 98767203) is N-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide is C[C@H](O)CN1CCN(CC(=O)N(C)C(C)(C)C#N)C[C@H]1C.
What is the InChIKey of N-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide?
The InChIKey is JIYSKVZCFMEGKT-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-12-8-18(6-7-19(12)9-13(2)20)10-14(21)17(5)15(3,4)11-16/h12-13,20H,6-10H2,1-5H3/t12-,13+/m1/s1.
What are the key properties of N-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide?
N-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide has a molecular weight of 296.42 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-2-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 98767203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).