(3S)-3-amino-5-hexyl-1-phenyldodecan-4-one

C24H41NO — CID 166946981

IUPAC(3S)-3-amino-5-hexyl-1-phenyldodecan-4-one
SMILESCCCCCCCC(CCCCCC)C(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C24H41NO/c1-3-5-7-9-14-18-22(17-13-8-6-4-2)24(26)23(25)20-19-21-15-11-10-12-16-21/h10-12,15-16,22-23H,3-9,13-14,17-20,25H2,1-2H3/t22?,23-/m0/s1
InChIKeyWFFPAVZNXTVNNB-WCSIJFPASA-N
MW359.60 g/mol
LogP6.46
Rot. Bonds16

About (3S)-3-amino-5-hexyl-1-phenyldodecan-4-one

(3S)-3-amino-5-hexyl-1-phenyldodecan-4-one (PubChem CID 166946981) has the molecular formula C24H41NO and a molecular weight of 359.60 g/mol. Its IUPAC name is (3S)-3-amino-5-hexyl-1-phenyldodecan-4-one.

Molecular Properties

Compound Name(3S)-3-amino-5-hexyl-1-phenyldodecan-4-one
PubChem CID166946981
Molecular FormulaC24H41NO
Molecular Weight359.60 g/mol
Exact Mass359.32
IUPAC Name(3S)-3-amino-5-hexyl-1-phenyldodecan-4-one
SMILESCCCCCCCC(CCCCCC)C(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C24H41NO/c1-3-5-7-9-14-18-22(17-13-8-6-4-2)24(26)23(25)20-19-21-15-11-10-12-16-21/h10-12,15-16,22-23H,3-9,13-14,17-20,25H2,1-2H3/t22?,23-/m0/s1
InChIKeyWFFPAVZNXTVNNB-WCSIJFPASA-N
XLogP6.46
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.60
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
octyl 2-amino-4-phenylbutanoate
CID 3071082
3-phenylpropyl 2-heptylundecanoate
CID 129279131
4-phenylbutyl 2-heptylundecanoate
CID 129279311
4-phenylbutyl 2-butyloctanoate
CID 129279338
benzyl 2-decyldodecanoate
CID 129279401
3-amino-5-tetradecylhenicosan-4-one
CID 18787701
2-benzyldodecanoic acid
CID 14250629
3-amino-5-phenylpentan-2-one;propane
CID 143988472
2-amino-N-butyl-N-methyl-4-phenylbutanamide
CID 114924840
2-amino-N-pentyl-4-phenyl-N-propan-2-ylbutanamide
CID 114926657
benzyl 2-propyldecanoate
CID 175305414

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-hexyl-1-phenyldodecan-4-one?
The IUPAC name of (3S)-3-amino-5-hexyl-1-phenyldodecan-4-one (CID 166946981) is (3S)-3-amino-5-hexyl-1-phenyldodecan-4-one.
What is the SMILES notation for (3S)-3-amino-5-hexyl-1-phenyldodecan-4-one?
The canonical SMILES for (3S)-3-amino-5-hexyl-1-phenyldodecan-4-one is CCCCCCCC(CCCCCC)C(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of (3S)-3-amino-5-hexyl-1-phenyldodecan-4-one?
The InChIKey is WFFPAVZNXTVNNB-WCSIJFPASA-N. The full InChI is InChI=1S/C24H41NO/c1-3-5-7-9-14-18-22(17-13-8-6-4-2)24(26)23(25)20-19-21-15-11-10-12-16-21/h10-12,15-16,22-23H,3-9,13-14,17-20,25H2,1-2H3/t22?,23-/m0/s1.
What are the key properties of (3S)-3-amino-5-hexyl-1-phenyldodecan-4-one?
(3S)-3-amino-5-hexyl-1-phenyldodecan-4-one has a molecular weight of 359.60 g/mol, XLogP of 6.46, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-hexyl-1-phenyldodecan-4-one is sourced from PubChem (CID 166946981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).