4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide

C18H27ClN2O3 — CID 2510831

IUPAC4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide
SMILESCC(C)OCCCNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C18H27ClN2O3/c1-12(2)16(18(23)20-10-5-11-24-13(3)4)21-17(22)14-6-8-15(19)9-7-14/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,20,23)(H,21,22)/t16-/m1/s1
InChIKeyPQLYCRUYVLWXJF-MRXNPFEDSA-N
MW354.88 g/mol
LogP3.03
Rot. Bonds9

About 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide

4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide (PubChem CID 2510831) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide
PubChem CID2510831
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide
SMILESCC(C)OCCCNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C18H27ClN2O3/c1-12(2)16(18(23)20-10-5-11-24-13(3)4)21-17(22)14-6-8-15(19)9-7-14/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,20,23)(H,21,22)/t16-/m1/s1
InChIKeyPQLYCRUYVLWXJF-MRXNPFEDSA-N
XLogP3.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.03
H-Bond Donors ≤ 52
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-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4827657
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CID 78783056
N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 134014648
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
4-chloro-N-[1-(3-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 111429014
4-chloro-N-[3-oxo-3-(3-propan-2-yloxypropylamino)propyl]benzamide
CID 30877404
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 95151348
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide
CID 31444424
N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25491544
4-chloro-N-[(2S)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]benzamide
CID 7321021
4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119394253
4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide
CID 46523639

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide (CID 2510831) is 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide is CC(C)OCCCNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide?
The InChIKey is PQLYCRUYVLWXJF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-12(2)16(18(23)20-10-5-11-24-13(3)4)21-17(22)14-6-8-15(19)9-7-14/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,20,23)(H,21,22)/t16-/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide?
4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide has a molecular weight of 354.88 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide is sourced from PubChem (CID 2510831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).