1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide

C14H17ClN2O2 — CID 106318881

IUPAC1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2ccc(C=O)c(Cl)c2)C1
InChIInChI=1S/C14H17ClN2O2/c1-14(13(19)16-2)5-6-17(9-14)11-4-3-10(8-18)12(15)7-11/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,19)
InChIKeyPPIPNMCHGZRQJN-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.11
Rot. Bonds3

About 1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide

1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106318881) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106318881
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2ccc(C=O)c(Cl)c2)C1
InChIInChI=1S/C14H17ClN2O2/c1-14(13(19)16-2)5-6-17(9-14)11-4-3-10(8-18)12(15)7-11/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,19)
InChIKeyPPIPNMCHGZRQJN-UHFFFAOYSA-N
XLogP2.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(hydroxymethyl)-3-methylphenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318999
1-(2-fluoro-4-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106321026
5-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 106318842
1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150517
1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317727
1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318487
1-[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319031
1-[3-chloro-2-(ethylaminomethyl)phenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319211
1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013215
2-chloro-4-pyrrolidin-1-ylbenzaldehyde
CID 7148620
1-(4-carbamoyl-3-chlorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55165768
1-[4-chloro-2-(hydroxymethyl)phenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319086

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide (CID 106318881) is 1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide is CNC(=O)C1(C)CCN(c2ccc(C=O)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is PPIPNMCHGZRQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-14(13(19)16-2)5-6-17(9-14)11-4-3-10(8-18)12(15)7-11/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,19).
What are the key properties of 1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 280.75 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106318881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).