3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide

C15H21ClN2O2 — CID 62728650

IUPAC3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(CNC(=O)C(C)CCl)c1
InChIInChI=1S/C15H21ClN2O2/c1-10(2)14(19)18-13-6-4-5-12(7-13)9-17-15(20)11(3)8-16/h4-7,10-11H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyTVETXFJAQVIBFK-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.77
Rot. Bonds6

About 3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide

3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide (PubChem CID 62728650) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide
PubChem CID62728650
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(CNC(=O)C(C)CCl)c1
InChIInChI=1S/C15H21ClN2O2/c1-10(2)14(19)18-13-6-4-5-12(7-13)9-17-15(20)11(3)8-16/h4-7,10-11H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyTVETXFJAQVIBFK-UHFFFAOYSA-N
XLogP2.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide
CID 43347121
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119285748
ethyl N-[[3-(2-methylpropanoylamino)phenyl]methyl]carbamate
CID 60727389
2-ethyl-N-[[3-(2-ethylbutanoylamino)phenyl]methyl]butanamide
CID 52845726
3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide
CID 62727196
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
N-[3-[[[(2R)-2-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 30291694
N-(3-acetamidophenyl)-3-chloro-2-methylpropanamide
CID 62728455
N-[3-(aminomethyl)phenyl]-2-methylpropanamide
CID 16773966
N-[3-(benzylcarbamoylamino)phenyl]-2-methylpropanamide
CID 38884339
N-[3-[(2-methylpropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 17398040
2-methyl-3-[3-[(2-methylpropanoylamino)methyl]phenyl]-N-phenylpropanamide
CID 154984717

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide?
The IUPAC name of 3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide (CID 62728650) is 3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide?
The canonical SMILES for 3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide is CC(C)C(=O)Nc1cccc(CNC(=O)C(C)CCl)c1.
What is the InChIKey of 3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide?
The InChIKey is TVETXFJAQVIBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-10(2)14(19)18-13-6-4-5-12(7-13)9-17-15(20)11(3)8-16/h4-7,10-11H,8-9H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide?
3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide has a molecular weight of 296.80 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide is sourced from PubChem (CID 62728650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).