(6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one

C18H25N3O — CID 89191953

IUPAC(6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one
SMILESN[C@@H]1CCCC/C1=C/N1CC(=O)N[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C18H25N3O/c19-17-9-5-4-8-15(17)11-21-12-16(20-18(22)13-21)10-14-6-2-1-3-7-14/h1-3,6-7,11,16-17H,4-5,8-10,12-13,19H2,(H,20,22)/b15-11-/t16-,17+/m0/s1
InChIKeyJXLOECUDNKLWQG-CZAONCGOSA-N
MW299.42 g/mol
LogP1.81
Rot. Bonds3

About (6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one

(6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one (PubChem CID 89191953) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is (6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one.

Molecular Properties

Compound Name(6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one
PubChem CID89191953
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name(6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one
SMILESN[C@@H]1CCCC/C1=C/N1CC(=O)N[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C18H25N3O/c19-17-9-5-4-8-15(17)11-21-12-16(20-18(22)13-21)10-14-6-2-1-3-7-14/h1-3,6-7,11,16-17H,4-5,8-10,12-13,19H2,(H,20,22)/b15-11-/t16-,17+/m0/s1
InChIKeyJXLOECUDNKLWQG-CZAONCGOSA-N
XLogP1.81
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one?
The IUPAC name of (6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one (CID 89191953) is (6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one.
What is the SMILES notation for (6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one?
The canonical SMILES for (6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one is N[C@@H]1CCCC/C1=C/N1CC(=O)N[C@@H](Cc2ccccc2)C1.
What is the InChIKey of (6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one?
The InChIKey is JXLOECUDNKLWQG-CZAONCGOSA-N. The full InChI is InChI=1S/C18H25N3O/c19-17-9-5-4-8-15(17)11-21-12-16(20-18(22)13-21)10-14-6-2-1-3-7-14/h1-3,6-7,11,16-17H,4-5,8-10,12-13,19H2,(H,20,22)/b15-11-/t16-,17+/m0/s1.
What are the key properties of (6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one?
(6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one has a molecular weight of 299.42 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(Z)-[(2R)-2-aminocyclohexylidene]methyl]-6-benzylpiperazin-2-one is sourced from PubChem (CID 89191953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).