N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide

C14H19ClN2O — CID 772860

IUPACN-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C14H19ClN2O/c1-10(2)14(18)16-11-5-6-13(12(15)9-11)17-7-3-4-8-17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeySTIVEECRYCRMTE-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.53
Rot. Bonds3

About N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide

N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide (PubChem CID 772860) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide
PubChem CID772860
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC NameN-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C14H19ClN2O/c1-10(2)14(18)16-11-5-6-13(12(15)9-11)17-7-3-4-8-17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeySTIVEECRYCRMTE-UHFFFAOYSA-N
XLogP3.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

o-Chloroacetanilide
CID 10777
N-(3-chlorophenyl)pivalamide
CID 532035
N-(2-chloro-4-nitrophenyl)-2-pyrrolidin-1-ylacetamide
CID 4966305
N-(3-chlorophenyl)-2-pyrrolidinylacetamide, chloride
CID 2917131
N,N'-(2-Chloro-1,4-phenylene)bis(3-oxobutaneamide)
CID 793871
2-Chloropropionanilide
CID 137705
Clodacaine
CID 58616
N-(3-chlorophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 3112066
N-(3-chlorophenyl)-2-(pyrrolidin-1-yl)acetamide
CID 558417
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide
CID 951014
N-(2,3-dichlorophenyl)-2-(1-pyrrolidinyl)acetamide
CID 1248605
N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 5305509

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide?
The IUPAC name of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide (CID 772860) is N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide.
What is the SMILES notation for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide?
The canonical SMILES for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide?
The InChIKey is STIVEECRYCRMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-10(2)14(18)16-11-5-6-13(12(15)9-11)17-7-3-4-8-17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,18).
What are the key properties of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide?
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide has a molecular weight of 266.77 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide is sourced from PubChem (CID 772860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).