ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate

C22H28N4O4 — CID 56548031

IUPACethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C)C(C)C
InChIInChI=1S/C22H28N4O4/c1-6-30-21(29)14-26(15(2)3)20(28)12-11-19(27)16(13-23)22-24(4)17-9-7-8-10-18(17)25(22)5/h7-10,15H,6,11-12,14H2,1-5H3
InChIKeyBYEVKKTXKSUGRP-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.46
Rot. Bonds8

About ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate

ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate (PubChem CID 56548031) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate
PubChem CID56548031
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Nameethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C)C(C)C
InChIInChI=1S/C22H28N4O4/c1-6-30-21(29)14-26(15(2)3)20(28)12-11-19(27)16(13-23)22-24(4)17-9-7-8-10-18(17)25(22)5/h7-10,15H,6,11-12,14H2,1-5H3
InChIKeyBYEVKKTXKSUGRP-UHFFFAOYSA-N
XLogP2.46
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate with MolForge

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Related Compounds

5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide
CID 51091565
4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 9274544
5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide
CID 55820719
5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide
CID 55523149
6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile
CID 55819694
ethyl 2-[[2-(2-methylphenyl)acetyl]-propan-2-ylamino]acetate
CID 61021189
ethyl 2-[3-phenylprop-2-ynoyl(propan-2-yl)amino]acetate
CID 61021309
ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate
CID 170570680
ethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
CID 54896492
ethyl 2-[(2-fluoroacetyl)-propan-2-ylamino]acetate
CID 170383647
ethyl 2-[[2-(2-methylphenoxy)acetyl]-propan-2-ylamino]acetate
CID 61022066
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 24518241

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate (CID 56548031) is ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C)C(C)C.
What is the InChIKey of ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate?
The InChIKey is BYEVKKTXKSUGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-6-30-21(29)14-26(15(2)3)20(28)12-11-19(27)16(13-23)22-24(4)17-9-7-8-10-18(17)25(22)5/h7-10,15H,6,11-12,14H2,1-5H3.
What are the key properties of ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate?
ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate has a molecular weight of 412.49 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 56548031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).