2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide

C21H31Cl2N3O3 — CID 25497257

IUPAC2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](CNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C)N1CCOCC1
InChIInChI=1S/C21H31Cl2N3O3/c1-13(2)18(26-7-9-29-10-8-26)12-24-21(28)19(14(3)4)25-20(27)16-6-5-15(22)11-17(16)23/h5-6,11,13-14,18-19H,7-10,12H2,1-4H3,(H,24,28)(H,25,27)/t18-,19-/m1/s1
InChIKeyPIQYGOJIIAWLRS-RTBURBONSA-N
MW444.40 g/mol
LogP3.22
Rot. Bonds8

About 2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 25497257) has the molecular formula C21H31Cl2N3O3 and a molecular weight of 444.40 g/mol. Its IUPAC name is 2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID25497257
Molecular FormulaC21H31Cl2N3O3
Molecular Weight444.40 g/mol
Exact Mass443.17
IUPAC Name2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](CNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C)N1CCOCC1
InChIInChI=1S/C21H31Cl2N3O3/c1-13(2)18(26-7-9-29-10-8-26)12-24-21(28)19(14(3)4)25-20(27)16-6-5-15(22)11-17(16)23/h5-6,11,13-14,18-19H,7-10,12H2,1-4H3,(H,24,28)(H,25,27)/t18-,19-/m1/s1
InChIKeyPIQYGOJIIAWLRS-RTBURBONSA-N
XLogP3.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide
CID 25497250
2,4-dichloro-N-[3-methyl-1-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-1-oxobutan-2-yl]benzamide
CID 24619933
2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55519192
2,4-dichloro-N-[3-methyl-1-[2-(3-methylmorpholin-4-yl)propylamino]-1-oxobutan-2-yl]benzamide
CID 86941061
4-ethoxy-N-[3-methyl-1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-1-oxobutan-2-yl]benzamide
CID 42938424
4-ethoxy-N-[(2R)-3-methyl-1-[[(2R)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide
CID 25469531
2,4-dichloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42014895
N-[1-[[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55609869
N-[(2S)-1-[[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 52508548
N-[(2R)-1-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 52508551
N-[1-(2-benzamidoethylamino)-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 134046490
2,4-dichloro-N-(2-morpholin-4-yl-2-phenylethyl)benzamide
CID 46578639

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide (CID 25497257) is 2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide is CC(C)[C@@H](CNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C)N1CCOCC1.
What is the InChIKey of 2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is PIQYGOJIIAWLRS-RTBURBONSA-N. The full InChI is InChI=1S/C21H31Cl2N3O3/c1-13(2)18(26-7-9-29-10-8-26)12-24-21(28)19(14(3)4)25-20(27)16-6-5-15(22)11-17(16)23/h5-6,11,13-14,18-19H,7-10,12H2,1-4H3,(H,24,28)(H,25,27)/t18-,19-/m1/s1.
What are the key properties of 2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 444.40 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 25497257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).