(E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide

C14H18N4O2 — CID 106386697

IUPAC(E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCCN=[N+]=[N-])cc1
InChIInChI=1S/C14H18N4O2/c1-20-13-7-4-12(5-8-13)6-9-14(19)16-10-2-3-11-17-18-15/h4-9H,2-3,10-11H2,1H3,(H,16,19)/b9-6+
InChIKeyVRCDCQKPMVEUIT-RMKNXTFCSA-N
MW274.32 g/mol
LogP2.92
Rot. Bonds8

About (E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 106386697) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID106386697
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name(E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCCN=[N+]=[N-])cc1
InChIInChI=1S/C14H18N4O2/c1-20-13-7-4-12(5-8-13)6-9-14(19)16-10-2-3-11-17-18-15/h4-9H,2-3,10-11H2,1H3,(H,16,19)/b9-6+
InChIKeyVRCDCQKPMVEUIT-RMKNXTFCSA-N
XLogP2.92
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
(E)-N-(2-azidoethyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 95936690
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium
CID 90891358
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 22141787
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium dichloride
CID 22141786

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide (CID 106386697) is (E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCCCCN=[N+]=[N-])cc1.
What is the InChIKey of (E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is VRCDCQKPMVEUIT-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-20-13-7-4-12(5-8-13)6-9-14(19)16-10-2-3-11-17-18-15/h4-9H,2-3,10-11H2,1H3,(H,16,19)/b9-6+.
What are the key properties of (E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 274.32 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 106386697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).