N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide

C20H21N5O — CID 76857430

IUPACN-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
SMILESCCCn1c(C)cc(C=C(C#N)C(=O)Nc2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C20H21N5O/c1-4-9-25-13(2)10-15(14(25)3)11-16(12-21)19(26)24-20-22-17-7-5-6-8-18(17)23-20/h5-8,10-11H,4,9H2,1-3H3,(H2,22,23,24,26)
InChIKeyXSJRFOFWHPRCAJ-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.94
Rot. Bonds5

About N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide

N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide (PubChem CID 76857430) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
PubChem CID76857430
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC NameN-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
SMILESCCCn1c(C)cc(C=C(C#N)C(=O)Nc2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C20H21N5O/c1-4-9-25-13(2)10-15(14(25)3)11-16(12-21)19(26)24-20-22-17-7-5-6-8-18(17)23-20/h5-8,10-11H,4,9H2,1-3H3,(H2,22,23,24,26)
InChIKeyXSJRFOFWHPRCAJ-UHFFFAOYSA-N
XLogP3.94
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 16547673
N-[4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 16551141
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212956
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 16545592
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7900413
(E)-2-cyano-N-(2,5-difluorophenyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 26360466
(E)-N-(2-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7926639
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 46797535
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 40691516
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
CID 16549344
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916786

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide (CID 76857430) is N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide is CCCn1c(C)cc(C=C(C#N)C(=O)Nc2nc3ccccc3[nH]2)c1C.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The InChIKey is XSJRFOFWHPRCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-4-9-25-13(2)10-15(14(25)3)11-16(12-21)19(26)24-20-22-17-7-5-6-8-18(17)23-20/h5-8,10-11H,4,9H2,1-3H3,(H2,22,23,24,26).
What are the key properties of N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 76857430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).