3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide

C25H41N3O4 — CID 87766638

IUPAC3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide
SMILESCOC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H41N3O4/c1-16(2)28(6)19-9-10-21(18(12-19)15-32-7)27-23(30)14-26-24(31)17-8-11-22(29)20(13-17)25(3,4)5/h8,11,13,16,18-19,21,29H,9-10,12,14-15H2,1-7H3,(H,26,31)(H,27,30)/t18-,19+,21-/m0/s1
InChIKeyWHKIIDOUESCXBB-ZVDOUQERSA-N
MW447.62 g/mol
LogP3.06
Rot. Bonds8

About 3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide

3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide (PubChem CID 87766638) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is 3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide
PubChem CID87766638
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Name3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide
SMILESCOC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H41N3O4/c1-16(2)28(6)19-9-10-21(18(12-19)15-32-7)27-23(30)14-26-24(31)17-8-11-22(29)20(13-17)25(3,4)5/h8,11,13,16,18-19,21,29H,9-10,12,14-15H2,1-7H3,(H,26,31)(H,27,30)/t18-,19+,21-/m0/s1
InChIKeyWHKIIDOUESCXBB-ZVDOUQERSA-N
XLogP3.06
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate
CID 69284557
N-[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285531
N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69286674
tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate
CID 69285461
3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide
CID 87767281
N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 69285747
tert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate
CID 69286667
2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid
CID 69286620
N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69286701
tert-butyl N-[2-[[2-[[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
CID 69287296
tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid
CID 69284630
N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 69284580

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide (CID 87766638) is 3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide is COC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide?
The InChIKey is WHKIIDOUESCXBB-ZVDOUQERSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-16(2)28(6)19-9-10-21(18(12-19)15-32-7)27-23(30)14-26-24(31)17-8-11-22(29)20(13-17)25(3,4)5/h8,11,13,16,18-19,21,29H,9-10,12,14-15H2,1-7H3,(H,26,31)(H,27,30)/t18-,19+,21-/m0/s1.
What are the key properties of 3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide?
3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide has a molecular weight of 447.62 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 87766638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).