(2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one

C18H30N2O — CID 157392358

IUPAC(2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one
SMILESCNCCCC[C@H](NC)C(=O)C[C@@H](C)Cc1ccccc1
InChIInChI=1S/C18H30N2O/c1-15(13-16-9-5-4-6-10-16)14-18(21)17(20-3)11-7-8-12-19-2/h4-6,9-10,15,17,19-20H,7-8,11-14H2,1-3H3/t15-,17-/m0/s1
InChIKeyOZFDPRHJVTXVRV-RDJZCZTQSA-N
MW290.45 g/mol
LogP2.80
Rot. Bonds11

About (2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one

(2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one (PubChem CID 157392358) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is (2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one.

Molecular Properties

Compound Name(2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one
PubChem CID157392358
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name(2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one
SMILESCNCCCC[C@H](NC)C(=O)C[C@@H](C)Cc1ccccc1
InChIInChI=1S/C18H30N2O/c1-15(13-16-9-5-4-6-10-16)14-18(21)17(20-3)11-7-8-12-19-2/h4-6,9-10,15,17,19-20H,7-8,11-14H2,1-3H3/t15-,17-/m0/s1
InChIKeyOZFDPRHJVTXVRV-RDJZCZTQSA-N
XLogP2.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,5-dimethyl-1-phenyldecan-4-one
CID 58389351
2-(methylamino)-N-[6-(methylamino)hexyl]-3-phenylpropanamide
CID 172626022
N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide
CID 148772507
(7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione
CID 163648641
(2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide
CID 100959272
tert-butyl N-[(2S,5S)-9-(diaminomethylideneamino)-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate
CID 161238944
(5R)-2,5-dimethyl-6-phenylhexan-3-one;3-methylbutan-2-one
CID 162136934
2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide
CID 177226599
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
[(5S)-5-(methylamino)-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]azanium
CID 142547448
N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide
CID 165105516
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one?
The IUPAC name of (2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one (CID 157392358) is (2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one.
What is the SMILES notation for (2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one?
The canonical SMILES for (2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one is CNCCCC[C@H](NC)C(=O)C[C@@H](C)Cc1ccccc1.
What is the InChIKey of (2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one?
The InChIKey is OZFDPRHJVTXVRV-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H30N2O/c1-15(13-16-9-5-4-6-10-16)14-18(21)17(20-3)11-7-8-12-19-2/h4-6,9-10,15,17,19-20H,7-8,11-14H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of (2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one?
(2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one has a molecular weight of 290.45 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one is sourced from PubChem (CID 157392358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).