4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide

C16H22ClN3O3 — CID 112767742

IUPAC4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide
SMILESCC(C)C(=O)NCCNC(=O)C(C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O3/c1-10(2)14(21)18-8-9-19-15(22)11(3)20-16(23)12-4-6-13(17)7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,20,23)
InChIKeyKHCYNMNAKPQJAQ-UHFFFAOYSA-N
MW339.82 g/mol
LogP1.35
Rot. Bonds7

About 4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide

4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 112767742) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide
PubChem CID112767742
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide
SMILESCC(C)C(=O)NCCNC(=O)C(C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O3/c1-10(2)14(21)18-8-9-19-15(22)11(3)20-16(23)12-4-6-13(17)7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,20,23)
InChIKeyKHCYNMNAKPQJAQ-UHFFFAOYSA-N
XLogP1.35
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide;hydrochloride
CID 119503902
N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide
CID 119408578
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
4-chloro-N-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]benzamide
CID 46744939
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxopropan-2-yl]benzamide
CID 78801175
4-chloro-N-[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]benzamide
CID 3915071
4-[(4-chlorophenyl)sulfamoyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46819760
4-chloro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 120948849
4-chloro-N-propan-2-ylbenzamide
CID 24045
3-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992872
4-[2-[(4-chlorobenzoyl)amino]propanoylamino]-N-methylbenzamide
CID 51147091
4-chloro-N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78783056

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide (CID 112767742) is 4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide is CC(C)C(=O)NCCNC(=O)C(C)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is KHCYNMNAKPQJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-10(2)14(21)18-8-9-19-15(22)11(3)20-16(23)12-4-6-13(17)7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,20,23).
What are the key properties of 4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide?
4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 339.82 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 112767742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).