(E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide

C14H15N3O2 — CID 20674503

IUPAC(E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide
SMILES[H]/N=C/C(C)=C(/[N+]#[C-])C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C14H15N3O2/c1-10(8-15)13(16-2)14(18)17-9-11-4-6-12(19-3)7-5-11/h4-8,15H,9H2,1,3H3,(H,17,18)/b13-10+,15-8+
InChIKeyAELGRTPDVPOUDH-IMQIRBSKSA-N
MW257.29 g/mol
LogP2.15
Rot. Bonds5

About (E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide

(E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide (PubChem CID 20674503) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is (E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide
PubChem CID20674503
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name(E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide
SMILES[H]/N=C/C(C)=C(/[N+]#[C-])C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C14H15N3O2/c1-10(8-15)13(16-2)14(18)17-9-11-4-6-12(19-3)7-5-11/h4-8,15H,9H2,1,3H3,(H,17,18)/b13-10+,15-8+
InChIKeyAELGRTPDVPOUDH-IMQIRBSKSA-N
XLogP2.15
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide?
The IUPAC name of (E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide (CID 20674503) is (E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide.
What is the SMILES notation for (E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide?
The canonical SMILES for (E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide is [H]/N=C/C(C)=C(/[N+]#[C-])C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of (E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide?
The InChIKey is AELGRTPDVPOUDH-IMQIRBSKSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10(8-15)13(16-2)14(18)17-9-11-4-6-12(19-3)7-5-11/h4-8,15H,9H2,1,3H3,(H,17,18)/b13-10+,15-8+.
What are the key properties of (E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide?
(E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide has a molecular weight of 257.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-imino-2-isocyano-N-[(4-methoxyphenyl)methyl]-3-methylbut-2-enamide is sourced from PubChem (CID 20674503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).