(Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile

C19H28N4O2 — CID 78838079

IUPAC(Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)N2CCN(CCO)CC2)c1C
InChIInChI=1S/C19H28N4O2/c1-4-5-23-15(2)12-17(16(23)3)13-18(14-20)19(25)22-8-6-21(7-9-22)10-11-24/h12-13,24H,4-11H2,1-3H3/b18-13-
InChIKeyUTKHMTWWJYYGLO-AQTBWJFISA-N
MW344.46 g/mol
LogP1.56
Rot. Bonds6

About (Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile

(Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile (PubChem CID 78838079) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile
PubChem CID78838079
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)N2CCN(CCO)CC2)c1C
InChIInChI=1S/C19H28N4O2/c1-4-5-23-15(2)12-17(16(23)3)13-18(14-20)19(25)22-8-6-21(7-9-22)10-11-24/h12-13,24H,4-11H2,1-3H3/b18-13-
InChIKeyUTKHMTWWJYYGLO-AQTBWJFISA-N
XLogP1.56
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 94335741
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 132971028
[2-(azepan-1-yl)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 78502608
3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile
CID 110883890
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319753
2-cyano-N-(1-cyclopropylethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 102603928
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 8558198
2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide
CID 103598942
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide
CID 46658002
(Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 2113262
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819484

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile (CID 78838079) is (Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile is CCCn1c(C)cc(/C=C(/C#N)C(=O)N2CCN(CCO)CC2)c1C.
What is the InChIKey of (Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile?
The InChIKey is UTKHMTWWJYYGLO-AQTBWJFISA-N. The full InChI is InChI=1S/C19H28N4O2/c1-4-5-23-15(2)12-17(16(23)3)13-18(14-20)19(25)22-8-6-21(7-9-22)10-11-24/h12-13,24H,4-11H2,1-3H3/b18-13-.
What are the key properties of (Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile?
(Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile has a molecular weight of 344.46 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 78838079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).