2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate

C21H18N4O3 — CID 155434700

IUPAC2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)/C(C#N)=C1\C=Cc2ccc3ccncc3c2N1
InChIInChI=1S/C21H18N4O3/c1-13(2)21(27)28-10-9-24-20(26)16(11-22)18-6-5-15-4-3-14-7-8-23-12-17(14)19(15)25-18/h3-8,12,25H,1,9-10H2,2H3,(H,24,26)/b18-16+
InChIKeyRGXIXKNGRJIZQB-FBMGVBCBSA-N
MW374.40 g/mol
LogP2.69
Rot. Bonds5

About 2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate

2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 155434700) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID155434700
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)/C(C#N)=C1\C=Cc2ccc3ccncc3c2N1
InChIInChI=1S/C21H18N4O3/c1-13(2)21(27)28-10-9-24-20(26)16(11-22)18-6-5-15-4-3-14-7-8-23-12-17(14)19(15)25-18/h3-8,12,25H,1,9-10H2,2H3,(H,24,26)/b18-16+
InChIKeyRGXIXKNGRJIZQB-FBMGVBCBSA-N
XLogP2.69
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 155655946
2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate
CID 155655947
2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451600
2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate
CID 118056637
3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate
CID 169065588
2-[3-[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propyl]silyl]propylcarbamoylamino]ethyl 2-methylprop-2-enoate
CID 158258560
2-(imidazole-1-carbonylamino)ethyl 2-methylprop-2-enoate
CID 67424696
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331
2-(1-naphthalen-1-ylethylcarbamoylamino)ethyl 2-methylprop-2-enoate
CID 102245385
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 101255045
2-(pyrimidin-2-ylcarbamoylamino)ethyl 2-methylprop-2-enoate
CID 66827300
2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 58975667

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate (CID 155434700) is 2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)/C(C#N)=C1\C=Cc2ccc3ccncc3c2N1.
What is the InChIKey of 2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is RGXIXKNGRJIZQB-FBMGVBCBSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-13(2)21(27)28-10-9-24-20(26)16(11-22)18-6-5-15-4-3-14-7-8-23-12-17(14)19(15)25-18/h3-8,12,25H,1,9-10H2,2H3,(H,24,26)/b18-16+.
What are the key properties of 2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 374.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155434700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).