(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide

C27H29N3O — CID 16549344

IUPAC(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)NC(c2ccccc2)c2ccc(C)cc2)c1C
InChIInChI=1S/C27H29N3O/c1-5-15-30-20(3)16-24(21(30)4)17-25(18-28)27(31)29-26(22-9-7-6-8-10-22)23-13-11-19(2)12-14-23/h6-14,16-17,26H,5,15H2,1-4H3,(H,29,31)/b25-17+
InChIKeyFIRXRUPTPVHFDS-KOEQRZSOSA-N
MW411.55 g/mol
LogP5.64
Rot. Bonds7

About (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide

(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide (PubChem CID 16549344) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
PubChem CID16549344
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)NC(c2ccccc2)c2ccc(C)cc2)c1C
InChIInChI=1S/C27H29N3O/c1-5-15-30-20(3)16-24(21(30)4)17-25(18-28)27(31)29-26(22-9-7-6-8-10-22)23-13-11-19(2)12-14-23/h6-14,16-17,26H,5,15H2,1-4H3,(H,29,31)/b25-17+
InChIKeyFIRXRUPTPVHFDS-KOEQRZSOSA-N
XLogP5.64
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylphenyl)methyl]prop-2-enamide
CID 7916786
(Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 124928722
(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 52537314
(E)-N-(2-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7926639
2-cyano-N-(1-cyclopropylethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 102603928
N-[4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 16551141
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7900413
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-(N-methylanilino)ethyl]prop-2-enamide
CID 55447215
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 16547673
[2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 4830881
(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-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 16545592

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide (CID 16549344) is (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide is CCCn1c(C)cc(/C=C(\C#N)C(=O)NC(c2ccccc2)c2ccc(C)cc2)c1C.
What is the InChIKey of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide?
The InChIKey is FIRXRUPTPVHFDS-KOEQRZSOSA-N. The full InChI is InChI=1S/C27H29N3O/c1-5-15-30-20(3)16-24(21(30)4)17-25(18-28)27(31)29-26(22-9-7-6-8-10-22)23-13-11-19(2)12-14-23/h6-14,16-17,26H,5,15H2,1-4H3,(H,29,31)/b25-17+.
What are the key properties of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide?
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide has a molecular weight of 411.55 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide is sourced from PubChem (CID 16549344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).