N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide

C14H19ClN2O2 — CID 43347121

IUPACN-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(CNC(=O)CCCl)c1
InChIInChI=1S/C14H19ClN2O2/c1-10(2)14(19)17-12-5-3-4-11(8-12)9-16-13(18)6-7-15/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyLIFXVWMHXRKUFV-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.53
Rot. Bonds6

About N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide

N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide (PubChem CID 43347121) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide
PubChem CID43347121
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC NameN-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(CNC(=O)CCCl)c1
InChIInChI=1S/C14H19ClN2O2/c1-10(2)14(19)17-12-5-3-4-11(8-12)9-16-13(18)6-7-15/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyLIFXVWMHXRKUFV-UHFFFAOYSA-N
XLogP2.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide
CID 62728650
4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide
CID 33022919
4-tert-butyl-N-[3-[[3-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide
CID 33024025
N-[3-[[3-(benzenesulfonamido)propanoylamino]methyl]phenyl]-2-methylpropanamide
CID 33021299
ethyl N-[[3-(2-methylpropanoylamino)phenyl]methyl]carbamate
CID 60727389
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115
N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189167
N-[3-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 33014645
N-[3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 33013614
N-[3-(aminomethyl)phenyl]-2-methylpropanamide
CID 16773966
N-[3-[[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 33015490
N-[3-(benzylcarbamoylamino)phenyl]-2-methylpropanamide
CID 38884339

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide (CID 43347121) is N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(CNC(=O)CCCl)c1.
What is the InChIKey of N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide?
The InChIKey is LIFXVWMHXRKUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-10(2)14(19)17-12-5-3-4-11(8-12)9-16-13(18)6-7-15/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide?
N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide has a molecular weight of 282.77 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 43347121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).