1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide

C21H24Cl2N2O2 — CID 146358188

IUPAC1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESC=C/C(Cl)=C\C=C(/CC)C(=O)N1CCCC1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2N2O2/c1-3-16(9-12-17(22)4-2)21(27)25-13-5-6-19(25)20(26)24-14-15-7-10-18(23)11-8-15/h4,7-12,19H,2-3,5-6,13-14H2,1H3,(H,24,26)/b16-9+,17-12+
InChIKeyICXWLFBCEOXKKH-OILUWJOSSA-N
MW407.34 g/mol
LogP4.59
Rot. Bonds7

About 1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide

1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 146358188) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is 1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID146358188
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC Name1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESC=C/C(Cl)=C\C=C(/CC)C(=O)N1CCCC1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2N2O2/c1-3-16(9-12-17(22)4-2)21(27)25-13-5-6-19(25)20(26)24-14-15-7-10-18(23)11-8-15/h4,7-12,19H,2-3,5-6,13-14H2,1H3,(H,24,26)/b16-9+,17-12+
InChIKeyICXWLFBCEOXKKH-OILUWJOSSA-N
XLogP4.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 155944780
2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 67811566
N-[(4-chlorophenyl)methyl]-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 123141099
(2S)-N-[(4-chlorophenyl)methyl]-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 146357876
(2S)-1-N-benzyl-2-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide
CID 1468798
N-[(4-chlorophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 123556017
tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744150
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
1-(5-chlorothiophene-2-carbonyl)-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 71887117
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
(2S)-N-benzyl-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 90115301
(2R)-N-[(4-chlorophenyl)methyl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]pyrrolidine-2-carboxamide
CID 92893367

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 146358188) is 1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide is C=C/C(Cl)=C\C=C(/CC)C(=O)N1CCCC1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ICXWLFBCEOXKKH-OILUWJOSSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2/c1-3-16(9-12-17(22)4-2)21(27)25-13-5-6-19(25)20(26)24-14-15-7-10-18(23)11-8-15/h4,7-12,19H,2-3,5-6,13-14H2,1H3,(H,24,26)/b16-9+,17-12+.
What are the key properties of 1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 407.34 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146358188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).