(3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one

C19H22N4O3 — CID 102385284

IUPAC(3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one
SMILESCOc1ccc(N[C@H](COCc2ccccc2)[C@H](N=[N+]=[N-])C(C)=O)cc1
InChIInChI=1S/C19H22N4O3/c1-14(24)19(22-23-20)18(13-26-12-15-6-4-3-5-7-15)21-16-8-10-17(25-2)11-9-16/h3-11,18-19,21H,12-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyNEMZMLKWQKQSOF-RTBURBONSA-N
MW354.41 g/mol
LogP3.96
Rot. Bonds10

About (3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one

(3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one (PubChem CID 102385284) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one
PubChem CID102385284
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one
SMILESCOc1ccc(N[C@H](COCc2ccccc2)[C@H](N=[N+]=[N-])C(C)=O)cc1
InChIInChI=1S/C19H22N4O3/c1-14(24)19(22-23-20)18(13-26-12-15-6-4-3-5-7-15)21-16-8-10-17(25-2)11-9-16/h3-11,18-19,21H,12-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyNEMZMLKWQKQSOF-RTBURBONSA-N
XLogP3.96
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate
CID 11677658
ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate
CID 102178394
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate
CID 11451165
[(2R,3R)-2-azido-1-phenylmethoxyhexan-3-yl] acetate
CID 10108329
(2S)-2-azido-3-phenylmethoxypropan-1-ol
CID 10632133
(E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol
CID 145494424
(2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol
CID 69233656
2-anilino-3-phenylmethoxypropanoic acid
CID 154530203

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one?
The IUPAC name of (3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one (CID 102385284) is (3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one.
What is the SMILES notation for (3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one?
The canonical SMILES for (3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one is COc1ccc(N[C@H](COCc2ccccc2)[C@H](N=[N+]=[N-])C(C)=O)cc1.
What is the InChIKey of (3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one?
The InChIKey is NEMZMLKWQKQSOF-RTBURBONSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-14(24)19(22-23-20)18(13-26-12-15-6-4-3-5-7-15)21-16-8-10-17(25-2)11-9-16/h3-11,18-19,21H,12-13H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one?
(3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one has a molecular weight of 354.41 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one is sourced from PubChem (CID 102385284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).