5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide

C27H33N5O2 — CID 55820719

IUPAC5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide
SMILESCCN(CC)C(CNC(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C)c1ccccc1
InChIInChI=1S/C27H33N5O2/c1-5-32(6-2)24(20-12-8-7-9-13-20)19-29-26(34)17-16-25(33)21(18-28)27-30(3)22-14-10-11-15-23(22)31(27)4/h7-15,24H,5-6,16-17,19H2,1-4H3,(H,29,34)
InChIKeyQOCPMWPZZRMXOR-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.86
Rot. Bonds10

About 5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide

5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide (PubChem CID 55820719) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide.

Molecular Properties

Compound Name5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide
PubChem CID55820719
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide
SMILESCCN(CC)C(CNC(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C)c1ccccc1
InChIInChI=1S/C27H33N5O2/c1-5-32(6-2)24(20-12-8-7-9-13-20)19-29-26(34)17-16-25(33)21(18-28)27-30(3)22-14-10-11-15-23(22)31(27)4/h7-15,24H,5-6,16-17,19H2,1-4H3,(H,29,34)
InChIKeyQOCPMWPZZRMXOR-UHFFFAOYSA-N
XLogP3.86
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide
CID 51091565
N-[2-(diethylamino)-2-phenylethyl]-3-sulfanylpropanamide
CID 107020132
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile
CID 38900790
N-[2-(diethylamino)-2-phenylethyl]-4-(methylamino)butanamide;dihydrochloride
CID 119399175
N-[2-(diethylamino)-2-phenylethyl]-4-(2-fluorophenyl)-4-oxobutanamide
CID 110622036
N-[2-(diethylamino)-2-phenylethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 18167087
2-[[2-(diethylamino)-2-phenylethyl]amino]-2-oxoacetic acid
CID 43444924
2-[[2-(diethylamino)-2-phenylethyl]carbamoylamino]acetic acid
CID 43445777
N-[2-(diethylamino)-2-phenylethyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 18167213
N-[2-(diethylamino)-2-phenylethyl]-3-hydroxy-4-methylpentanamide
CID 75386938
4-cyano-N-[2-(diethylamino)-2-phenylethyl]benzamide
CID 46654174
6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile
CID 55819694

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide?
The IUPAC name of 5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide (CID 55820719) is 5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide.
What is the SMILES notation for 5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide?
The canonical SMILES for 5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide is CCN(CC)C(CNC(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C)c1ccccc1.
What is the InChIKey of 5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide?
The InChIKey is QOCPMWPZZRMXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-5-32(6-2)24(20-12-8-7-9-13-20)19-29-26(34)17-16-25(33)21(18-28)27-30(3)22-14-10-11-15-23(22)31(27)4/h7-15,24H,5-6,16-17,19H2,1-4H3,(H,29,34).
What are the key properties of 5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide?
5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide has a molecular weight of 459.59 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide is sourced from PubChem (CID 55820719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).