(4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one

C22H32N2O — CID 68781802

IUPAC(4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one
SMILESC=CC[C@]1(c2ccccc2)CCN([C@@H](C)C2CCCCC2)C(=O)N1C
InChIInChI=1S/C22H32N2O/c1-4-15-22(20-13-9-6-10-14-20)16-17-24(21(25)23(22)3)18(2)19-11-7-5-8-12-19/h4,6,9-10,13-14,18-19H,1,5,7-8,11-12,15-17H2,2-3H3/t18-,22+/m0/s1
InChIKeyJZZKFTHUXRYBLQ-PGRDOPGGSA-N
MW340.51 g/mol
LogP5.18
Rot. Bonds5

About (4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one

(4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one (PubChem CID 68781802) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is (4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one
PubChem CID68781802
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name(4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one
SMILESC=CC[C@]1(c2ccccc2)CCN([C@@H](C)C2CCCCC2)C(=O)N1C
InChIInChI=1S/C22H32N2O/c1-4-15-22(20-13-9-6-10-14-20)16-17-24(21(25)23(22)3)18(2)19-11-7-5-8-12-19/h4,6,9-10,13-14,18-19H,1,5,7-8,11-12,15-17H2,2-3H3/t18-,22+/m0/s1
InChIKeyJZZKFTHUXRYBLQ-PGRDOPGGSA-N
XLogP5.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one?
The IUPAC name of (4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one (CID 68781802) is (4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one.
What is the SMILES notation for (4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one?
The canonical SMILES for (4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one is C=CC[C@]1(c2ccccc2)CCN([C@@H](C)C2CCCCC2)C(=O)N1C.
What is the InChIKey of (4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one?
The InChIKey is JZZKFTHUXRYBLQ-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H32N2O/c1-4-15-22(20-13-9-6-10-14-20)16-17-24(21(25)23(22)3)18(2)19-11-7-5-8-12-19/h4,6,9-10,13-14,18-19H,1,5,7-8,11-12,15-17H2,2-3H3/t18-,22+/m0/s1.
What are the key properties of (4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one?
(4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one has a molecular weight of 340.51 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-4-phenyl-4-prop-2-enyl-1,3-diazinan-2-one is sourced from PubChem (CID 68781802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).