N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide

C19H28N4O2 — CID 78772632

IUPACN-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide
SMILESCC(=O)NCCNC(=O)C(C#N)=Cc1cc(C)n(CCC(C)C)c1C
InChIInChI=1S/C19H28N4O2/c1-13(2)6-9-23-14(3)10-17(15(23)4)11-18(12-20)19(25)22-8-7-21-16(5)24/h10-11,13H,6-9H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyPYDWTUQQQIBVLF-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.31
Rot. Bonds8

About N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide

N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide (PubChem CID 78772632) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide
PubChem CID78772632
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC NameN-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide
SMILESCC(=O)NCCNC(=O)C(C#N)=Cc1cc(C)n(CCC(C)C)c1C
InChIInChI=1S/C19H28N4O2/c1-13(2)6-9-23-14(3)10-17(15(23)4)11-18(12-20)19(25)22-8-7-21-16(5)24/h10-11,13H,6-9H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyPYDWTUQQQIBVLF-UHFFFAOYSA-N
XLogP2.31
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[1-(benzylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 18227037
3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile
CID 110883890
2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
CID 111448054
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7822190
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2652712
2-cyano-N-(1-cyclopropylethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 102603928
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111470987
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7557572
(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 52537314
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916786
[1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 42975832

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide?
The IUPAC name of N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide (CID 78772632) is N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide is CC(=O)NCCNC(=O)C(C#N)=Cc1cc(C)n(CCC(C)C)c1C.
What is the InChIKey of N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide?
The InChIKey is PYDWTUQQQIBVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-13(2)6-9-23-14(3)10-17(15(23)4)11-18(12-20)19(25)22-8-7-21-16(5)24/h10-11,13H,6-9H2,1-5H3,(H,21,24)(H,22,25).
What are the key properties of N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide?
N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide has a molecular weight of 344.46 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 78772632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).