1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one

C26H43NO — CID 11783983

IUPAC1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)[C@@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C26H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(28)25-22-27(25)23(2)24-19-16-15-17-20-24/h15-17,19-20,23,25H,3-14,18,21-22H2,1-2H3/t23-,25+,27?/m1/s1
InChIKeyISUBLERAIKIGRH-XYLRWGSLSA-N
MW385.64 g/mol
LogP7.48
Rot. Bonds17

About 1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one

1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one (PubChem CID 11783983) has the molecular formula C26H43NO and a molecular weight of 385.64 g/mol. Its IUPAC name is 1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one
PubChem CID11783983
Molecular FormulaC26H43NO
Molecular Weight385.64 g/mol
Exact Mass385.33
IUPAC Name1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)[C@@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C26H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(28)25-22-27(25)23(2)24-19-16-15-17-20-24/h15-17,19-20,23,25H,3-14,18,21-22H2,1-2H3/t23-,25+,27?/m1/s1
InChIKeyISUBLERAIKIGRH-XYLRWGSLSA-N
XLogP7.48
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.64
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-phenylethyl)aziridine-2-carboxamide
CID 3891776
2-methyl-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 131856193
2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 10965971
[(1R)-1-phenylethyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 134939139
cumene;octanoic acid
CID 174815768
tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
CID 101000098
1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one
CID 101178317
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one
CID 102384202
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061827

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one?
The IUPAC name of 1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one (CID 11783983) is 1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one.
What is the SMILES notation for 1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one?
The canonical SMILES for 1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)[C@@H]1CN1[C@H](C)c1ccccc1.
What is the InChIKey of 1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one?
The InChIKey is ISUBLERAIKIGRH-XYLRWGSLSA-N. The full InChI is InChI=1S/C26H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(28)25-22-27(25)23(2)24-19-16-15-17-20-24/h15-17,19-20,23,25H,3-14,18,21-22H2,1-2H3/t23-,25+,27?/m1/s1.
What are the key properties of 1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one?
1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one has a molecular weight of 385.64 g/mol, XLogP of 7.48, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one is sourced from PubChem (CID 11783983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).