(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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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).