2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide

C18H27ClN2O2 — CID 46447854

IUPAC2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
SMILESCC(C)CCCNC(=O)C(NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C18H27ClN2O2/c1-12(2)8-7-11-20-18(23)16(13(3)4)21-17(22)14-9-5-6-10-15(14)19/h5-6,9-10,12-13,16H,7-8,11H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyBUDMSZNRCVIMJL-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.65
Rot. Bonds8

About 2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide

2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide (PubChem CID 46447854) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
PubChem CID46447854
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
SMILESCC(C)CCCNC(=O)C(NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C18H27ClN2O2/c1-12(2)8-7-11-20-18(23)16(13(3)4)21-17(22)14-9-5-6-10-15(14)19/h5-6,9-10,12-13,16H,7-8,11H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyBUDMSZNRCVIMJL-UHFFFAOYSA-N
XLogP3.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 4837433
2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 9149789
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119506529
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]butan-2-yl]benzamide
CID 9300131
2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51941916
2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119392237
2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 30954815
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate
CID 97012231
2-chloro-N-[1-[2-(2-methoxyphenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55343742
2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 78797095

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide (CID 46447854) is 2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide is CC(C)CCCNC(=O)C(NC(=O)c1ccccc1Cl)C(C)C.
What is the InChIKey of 2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is BUDMSZNRCVIMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-12(2)8-7-11-20-18(23)16(13(3)4)21-17(22)14-9-5-6-10-15(14)19/h5-6,9-10,12-13,16H,7-8,11H2,1-4H3,(H,20,23)(H,21,22).
What are the key properties of 2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide?
2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 338.88 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 46447854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).