N-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide

C17H23FN4O — CID 56805411

IUPACN-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide
SMILESCC(Nc1ccc(N2CCCC2)c(F)c1)C(=O)N(C)CCC#N
InChIInChI=1S/C17H23FN4O/c1-13(17(23)21(2)9-5-8-19)20-14-6-7-16(15(18)12-14)22-10-3-4-11-22/h6-7,12-13,20H,3-5,9-11H2,1-2H3
InChIKeyRRQSJHRKOSFTMF-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.60
Rot. Bonds6

About N-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide

N-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide (PubChem CID 56805411) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide
PubChem CID56805411
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC NameN-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide
SMILESCC(Nc1ccc(N2CCCC2)c(F)c1)C(=O)N(C)CCC#N
InChIInChI=1S/C17H23FN4O/c1-13(17(23)21(2)9-5-8-19)20-14-6-7-16(15(18)12-14)22-10-3-4-11-22/h6-7,12-13,20H,3-5,9-11H2,1-2H3
InChIKeyRRQSJHRKOSFTMF-UHFFFAOYSA-N
XLogP2.60
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide
CID 86910162
(2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide
CID 96531118
2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168607976
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
CID 47264829
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(prop-2-ynylamino)acetamide
CID 79286665
N-(2-cyanoethyl)-2-[(1-ethylpyrazol-4-yl)amino]-N-methylpropanamide
CID 86791846
1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea
CID 47264836
(2R)-2-[(1-tert-butylpyrazol-4-yl)amino]-N-(2-cyanoethyl)-N-methylpropanamide
CID 99822977
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 86909810
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
CID 79024792

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide (CID 56805411) is N-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide is CC(Nc1ccc(N2CCCC2)c(F)c1)C(=O)N(C)CCC#N.
What is the InChIKey of N-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide?
The InChIKey is RRQSJHRKOSFTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-13(17(23)21(2)9-5-8-19)20-14-6-7-16(15(18)12-14)22-10-3-4-11-22/h6-7,12-13,20H,3-5,9-11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide?
N-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide has a molecular weight of 318.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide is sourced from PubChem (CID 56805411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).