3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one

C23H32N2O2 — CID 15519992

IUPAC3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one
SMILESCC/N=C1\C(NCC)=C(C(C)CO)C(=O)c2ccc3c(c21)CCCC3(C)C
InChIInChI=1S/C23H32N2O2/c1-6-24-20-18(14(3)13-26)22(27)16-10-11-17-15(9-8-12-23(17,4)5)19(16)21(20)25-7-2/h10-11,14,24,26H,6-9,12-13H2,1-5H3/b25-21-
InChIKeyRCWIYPKDQDSPER-DAFNUICNSA-N
MW368.52 g/mol
LogP3.80
Rot. Bonds5

About 3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one

3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one (PubChem CID 15519992) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one.

Molecular Properties

Compound Name3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one
PubChem CID15519992
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one
SMILESCC/N=C1\C(NCC)=C(C(C)CO)C(=O)c2ccc3c(c21)CCCC3(C)C
InChIInChI=1S/C23H32N2O2/c1-6-24-20-18(14(3)13-26)22(27)16-10-11-17-15(9-8-12-23(17,4)5)19(16)21(20)25-7-2/h10-11,14,24,26H,6-9,12-13H2,1-5H3/b25-21-
InChIKeyRCWIYPKDQDSPER-DAFNUICNSA-N
XLogP3.80
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-Hydroxypropan-2-yl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one
CID 12112135
2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one
CID 12112137
3-amino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione
CID 15519990
2-(1-Hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one
CID 141015081
2-(1-hydroxypropyl)-8,8-dimethyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one
CID 141594272
2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(methylamino)-4-methylimino-6,7-dihydro-5H-phenanthren-1-one
CID 15519991

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one?
The IUPAC name of 3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one (CID 15519992) is 3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one.
What is the SMILES notation for 3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one?
The canonical SMILES for 3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one is CC/N=C1\C(NCC)=C(C(C)CO)C(=O)c2ccc3c(c21)CCCC3(C)C.
What is the InChIKey of 3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one?
The InChIKey is RCWIYPKDQDSPER-DAFNUICNSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-6-24-20-18(14(3)13-26)22(27)16-10-11-17-15(9-8-12-23(17,4)5)19(16)21(20)25-7-2/h10-11,14,24,26H,6-9,12-13H2,1-5H3/b25-21-.
What are the key properties of 3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one?
3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one has a molecular weight of 368.52 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one is sourced from PubChem (CID 15519992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).