(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide

C19H27N3O3 — CID 111486338

IUPAC(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)NCC2(O)CCOCC2)c1C
InChIInChI=1S/C19H27N3O3/c1-4-7-22-14(2)10-16(15(22)3)11-17(12-20)18(23)21-13-19(24)5-8-25-9-6-19/h10-11,24H,4-9,13H2,1-3H3,(H,21,23)/b17-11-
InChIKeySNORQWJPYOICLB-BOPFTXTBSA-N
MW345.44 g/mol
LogP2.08
Rot. Bonds6

About (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide

(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide (PubChem CID 111486338) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
PubChem CID111486338
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)NCC2(O)CCOCC2)c1C
InChIInChI=1S/C19H27N3O3/c1-4-7-22-14(2)10-16(15(22)3)11-17(12-20)18(23)21-13-19(24)5-8-25-9-6-19/h10-11,24H,4-9,13H2,1-3H3,(H,21,23)/b17-11-
InChIKeySNORQWJPYOICLB-BOPFTXTBSA-N
XLogP2.08
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide (CID 111486338) is (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide is CCCn1c(C)cc(/C=C(/C#N)C(=O)NCC2(O)CCOCC2)c1C.
What is the InChIKey of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide?
The InChIKey is SNORQWJPYOICLB-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-4-7-22-14(2)10-16(15(22)3)11-17(12-20)18(23)21-13-19(24)5-8-25-9-6-19/h10-11,24H,4-9,13H2,1-3H3,(H,21,23)/b17-11-.
What are the key properties of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide?
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide has a molecular weight of 345.44 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 111486338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).