(Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide

C13H16N4O — CID 146276257

IUPAC(Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide
SMILESC/C=C(/C[C@H](N=[N+]=[N-])C(N)=O)c1ccccc1C
InChIInChI=1S/C13H16N4O/c1-3-10(8-12(13(14)18)16-17-15)11-7-5-4-6-9(11)2/h3-7,12H,8H2,1-2H3,(H2,14,18)/b10-3-/t12-/m0/s1
InChIKeyKVBQVULLZANYNE-FALLNDSDSA-N
MW244.30 g/mol
LogP2.95
Rot. Bonds5

About (Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide

(Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide (PubChem CID 146276257) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is (Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide.

Molecular Properties

Compound Name(Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide
PubChem CID146276257
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name(Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide
SMILESC/C=C(/C[C@H](N=[N+]=[N-])C(N)=O)c1ccccc1C
InChIInChI=1S/C13H16N4O/c1-3-10(8-12(13(14)18)16-17-15)11-7-5-4-6-9(11)2/h3-7,12H,8H2,1-2H3,(H2,14,18)/b10-3-/t12-/m0/s1
InChIKeyKVBQVULLZANYNE-FALLNDSDSA-N
XLogP2.95
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.95
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

(Z)-2-methyl-4-(2-methylphenyl)hex-4-enamide
CID 142370556
2-methylbenzamide;molecular hydrogen
CID 177161283
(5Z)-N-ethyl-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-amine
CID 171560882
2-methyl-3-(2-methylphenyl)-3-oxopropanamide
CID 121217093
(Z)-1-(2-methylphenyl)prop-1-en-1-amine
CID 126678655
3-(2-methylphenyl)-3-oxo-2-phenylpropanamide
CID 174882127
(Z)-N,N-dimethyl-3-(2-methylphenyl)pent-3-en-1-amine
CID 167306993
2-amino-2-methyl-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]propanamide
CID 71216786
1-methylimino-1-(2-methylphenyl)propan-2-one
CID 142187887
3-(2-methylphenyl)-3-oxopropanal
CID 15648082
[(Z)-1-(2-methylphenyl)propylideneamino]urea
CID 121218183
3-methyl-1-(2-methylphenyl)pentan-1-one
CID 62620781

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide?
The IUPAC name of (Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide (CID 146276257) is (Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide.
What is the SMILES notation for (Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide?
The canonical SMILES for (Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide is C/C=C(/C[C@H](N=[N+]=[N-])C(N)=O)c1ccccc1C.
What is the InChIKey of (Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide?
The InChIKey is KVBQVULLZANYNE-FALLNDSDSA-N. The full InChI is InChI=1S/C13H16N4O/c1-3-10(8-12(13(14)18)16-17-15)11-7-5-4-6-9(11)2/h3-7,12H,8H2,1-2H3,(H2,14,18)/b10-3-/t12-/m0/s1.
What are the key properties of (Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide?
(Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide has a molecular weight of 244.30 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-2-azido-4-(2-methylphenyl)hex-4-enamide is sourced from PubChem (CID 146276257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).