4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide

C26H29ClN2O2 — CID 71716997

IUPAC4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide
SMILESCC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C26H29ClN2O2/c1-26(2,21-11-7-4-8-12-21)28-18-24(30)23(17-19-9-5-3-6-10-19)29-25(31)20-13-15-22(27)16-14-20/h3-16,23-24,28,30H,17-18H2,1-2H3,(H,29,31)/t23-,24+/m0/s1
InChIKeyMYJHWKVYBXICEA-BJKOFHAPSA-N
MW436.98 g/mol
LogP4.57
Rot. Bonds9

About 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide

4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide (PubChem CID 71716997) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide
PubChem CID71716997
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide
SMILESCC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C26H29ClN2O2/c1-26(2,21-11-7-4-8-12-21)28-18-24(30)23(17-19-9-5-3-6-10-19)29-25(31)20-13-15-22(27)16-14-20/h3-16,23-24,28,30H,17-18H2,1-2H3,(H,29,31)/t23-,24+/m0/s1
InChIKeyMYJHWKVYBXICEA-BJKOFHAPSA-N
XLogP4.57
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.98
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-(4-chlorophenyl)-3-(dimethylamino)propyl)-4-phenylbenzamide
CID 11663047
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide
CID 71520964
4-chloro-N-{2-[(2-hydroxy-1-phenylethyl)amino]-2-oxoethyl}benzenecarboxamide
CID 2764061
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10207961
1-N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10278279
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(3-phenylpropylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10280009
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10301415
N-(1-adamantylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide
CID 21107396
(S)-2-(2-Chloro-benzoylamino)-3-{2''-[(3-methyl-butylamino)-methyl]-biphenyl-4-yl}-propionic acid
CID 44330548
(S)-2-(2-Chloro-benzoylamino)-3-(2''-dimethylaminomethyl-biphenyl-4-yl)-propionic acid
CID 44330626
3-(4-chlorophenyl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]benzamide;hydrochloride
CID 45482435
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69413352

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide (CID 71716997) is 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide is CC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide?
The InChIKey is MYJHWKVYBXICEA-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-26(2,21-11-7-4-8-12-21)28-18-24(30)23(17-19-9-5-3-6-10-19)29-25(31)20-13-15-22(27)16-14-20/h3-16,23-24,28,30H,17-18H2,1-2H3,(H,29,31)/t23-,24+/m0/s1.
What are the key properties of 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide?
4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide has a molecular weight of 436.98 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide is sourced from PubChem (CID 71716997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).