2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile

C20H33N3O2 — CID 38029925

IUPAC2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
SMILESCC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C20H33N3O2/c1-15(2)19-13-18(16(3)12-17(19)4-5-21)14-20(25)23-8-6-22(7-9-23)10-11-24/h12,15,17-19,24H,4,6-11,13-14H2,1-3H3/t17-,18+,19+/m1/s1
InChIKeyITEREEYPHAIAQL-QYZOEREBSA-N
MW347.50 g/mol
LogP2.28
Rot. Bonds6

About 2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile

2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (PubChem CID 38029925) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
PubChem CID38029925
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
SMILESCC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C20H33N3O2/c1-15(2)19-13-18(16(3)12-17(19)4-5-21)14-20(25)23-8-6-22(7-9-23)10-11-24/h12,15,17-19,24H,4,6-11,13-14H2,1-3H3/t17-,18+,19+/m1/s1
InChIKeyITEREEYPHAIAQL-QYZOEREBSA-N
XLogP2.28
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The IUPAC name of 2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (CID 38029925) is 2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile is CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(CCO)CC1.
What is the InChIKey of 2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The InChIKey is ITEREEYPHAIAQL-QYZOEREBSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-15(2)19-13-18(16(3)12-17(19)4-5-21)14-20(25)23-8-6-22(7-9-23)10-11-24/h12,15,17-19,24H,4,6-11,13-14H2,1-3H3/t17-,18+,19+/m1/s1.
What are the key properties of 2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile has a molecular weight of 347.50 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile is sourced from PubChem (CID 38029925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).