(3S)-3-azido-4-(4-methylphenyl)butanamide

C11H14N4O — CID 57187648

IUPAC(3S)-3-azido-4-(4-methylphenyl)butanamide
SMILESCc1ccc(C[C@@H](CC(N)=O)N=[N+]=[N-])cc1
InChIInChI=1S/C11H14N4O/c1-8-2-4-9(5-3-8)6-10(14-15-13)7-11(12)16/h2-5,10H,6-7H2,1H3,(H2,12,16)/t10-/m0/s1
InChIKeyFEOPELBBNALHOS-JTQLQIEISA-N
MW218.26 g/mol
LogP2.09
Rot. Bonds5

About (3S)-3-azido-4-(4-methylphenyl)butanamide

(3S)-3-azido-4-(4-methylphenyl)butanamide (PubChem CID 57187648) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is (3S)-3-azido-4-(4-methylphenyl)butanamide.

Molecular Properties

Compound Name(3S)-3-azido-4-(4-methylphenyl)butanamide
PubChem CID57187648
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name(3S)-3-azido-4-(4-methylphenyl)butanamide
SMILESCc1ccc(C[C@@H](CC(N)=O)N=[N+]=[N-])cc1
InChIInChI=1S/C11H14N4O/c1-8-2-4-9(5-3-8)6-10(14-15-13)7-11(12)16/h2-5,10H,6-7H2,1H3,(H2,12,16)/t10-/m0/s1
InChIKeyFEOPELBBNALHOS-JTQLQIEISA-N
XLogP2.09
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

(3R)-3-azido-4-(4-chlorophenyl)butanoic acid
CID 154996934
2-amino-3-(4-methylphenyl)propanamide
CID 18981163
2-(methylamino)-3-(4-methylphenyl)propanamide
CID 59568547
(3S,4R)-2-azido-5-(4-methylphenyl)pentane-1,3,4-triol
CID 134389500
methyl 3-azido-4-naphthalen-2-ylbutanoate
CID 174220751
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
(2S)-N'-hydroxy-2-methyl-3-(4-methylphenyl)propanimidamide
CID 172940678
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate
CID 129405127
2-azido-1-(4-methylphenyl)propan-1-one
CID 11458162
ethyl 4-(4-methylphenyl)-3-(propylamino)butanoate
CID 82351699
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206

Frequently Asked Questions

What is the IUPAC name of (3S)-3-azido-4-(4-methylphenyl)butanamide?
The IUPAC name of (3S)-3-azido-4-(4-methylphenyl)butanamide (CID 57187648) is (3S)-3-azido-4-(4-methylphenyl)butanamide.
What is the SMILES notation for (3S)-3-azido-4-(4-methylphenyl)butanamide?
The canonical SMILES for (3S)-3-azido-4-(4-methylphenyl)butanamide is Cc1ccc(C[C@@H](CC(N)=O)N=[N+]=[N-])cc1.
What is the InChIKey of (3S)-3-azido-4-(4-methylphenyl)butanamide?
The InChIKey is FEOPELBBNALHOS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N4O/c1-8-2-4-9(5-3-8)6-10(14-15-13)7-11(12)16/h2-5,10H,6-7H2,1H3,(H2,12,16)/t10-/m0/s1.
What are the key properties of (3S)-3-azido-4-(4-methylphenyl)butanamide?
(3S)-3-azido-4-(4-methylphenyl)butanamide has a molecular weight of 218.26 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azido-4-(4-methylphenyl)butanamide is sourced from PubChem (CID 57187648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).