tert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane

C27H46N4O3 — CID 170638492

IUPACtert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane
SMILESCC.[H]/N=C/c1cc(C2CCC(OCC3CNCCC3NC(=O)OC(C)(C)C)CC2)ccc1NC
InChIInChI=1S/C25H40N4O3.C2H6/c1-25(2,3)32-24(30)29-23-11-12-28-15-20(23)16-31-21-8-5-17(6-9-21)18-7-10-22(27-4)19(13-18)14-26;1-2/h7,10,13-14,17,20-21,23,26-28H,5-6,8-9,11-12,15-16H2,1-4H3,(H,29,30);1-2H3/b26-14+;
InChIKeyOLOURVMBOXQXDQ-BCUBJXSGSA-N
MW474.69 g/mol
LogP5.30
Rot. Bonds7

About tert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane

tert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane (PubChem CID 170638492) has the molecular formula C27H46N4O3 and a molecular weight of 474.69 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane
PubChem CID170638492
Molecular FormulaC27H46N4O3
Molecular Weight474.69 g/mol
Exact Mass474.36
IUPAC Nametert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane
SMILESCC.[H]/N=C/c1cc(C2CCC(OCC3CNCCC3NC(=O)OC(C)(C)C)CC2)ccc1NC
InChIInChI=1S/C25H40N4O3.C2H6/c1-25(2,3)32-24(30)29-23-11-12-28-15-20(23)16-31-21-8-5-17(6-9-21)18-7-10-22(27-4)19(13-18)14-26;1-2/h7,10,13-14,17,20-21,23,26-28H,5-6,8-9,11-12,15-16H2,1-4H3,(H,29,30);1-2H3/b26-14+;
InChIKeyOLOURVMBOXQXDQ-BCUBJXSGSA-N
XLogP5.30
TPSA95.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane
CID 170638544
tert-butyl N-[2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]carbamate
CID 154681381
tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate
CID 140853603
tert-butyl N-[4-(methoxymethyl)piperidin-3-yl]carbamate
CID 166561133
tert-butyl N-[(3R,4R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]piperidin-4-yl]carbamate
CID 71063801
tert-butyl N-[4-(4-fluorophenyl)piperidin-3-yl]carbamate
CID 122360424
tert-butyl N-[(3R)-4-[4-(hydroxymethyl)phenyl]piperidin-3-yl]carbamate
CID 134359003
tert-butyl N-(3-methoxypiperidin-4-yl)carbamate
CID 76599311
tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate
CID 137480727
tert-butyl N-[(3R,4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118178604
tert-butyl N-[(4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118297090
N-[(3R,4S)-3-[[4-(1-methylindazol-6-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide
CID 170638579

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane (CID 170638492) is tert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane is CC.[H]/N=C/c1cc(C2CCC(OCC3CNCCC3NC(=O)OC(C)(C)C)CC2)ccc1NC.
What is the InChIKey of tert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane?
The InChIKey is OLOURVMBOXQXDQ-BCUBJXSGSA-N. The full InChI is InChI=1S/C25H40N4O3.C2H6/c1-25(2,3)32-24(30)29-23-11-12-28-15-20(23)16-31-21-8-5-17(6-9-21)18-7-10-22(27-4)19(13-18)14-26;1-2/h7,10,13-14,17,20-21,23,26-28H,5-6,8-9,11-12,15-16H2,1-4H3,(H,29,30);1-2H3/b26-14+;.
What are the key properties of tert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane?
tert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane has a molecular weight of 474.69 g/mol, XLogP of 5.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane is sourced from PubChem (CID 170638492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).