N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide

C28H47N3O3 — CID 91226451

IUPACN-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide
SMILESCCOC(CC)Oc1cccc(CC2CCCN(C(=O)NC(CNC)CC3CCCCC3)C2)c1
InChIInChI=1S/C28H47N3O3/c1-4-27(33-5-2)34-26-15-9-13-23(19-26)17-24-14-10-16-31(21-24)28(32)30-25(20-29-3)18-22-11-7-6-8-12-22/h9,13,15,19,22,24-25,27,29H,4-8,10-12,14,16-18,20-21H2,1-3H3,(H,30,32)
InChIKeyLEIPIXCHWOLGAL-UHFFFAOYSA-N
MW473.70 g/mol
LogP5.36
Rot. Bonds12

About N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide

N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide (PubChem CID 91226451) has the molecular formula C28H47N3O3 and a molecular weight of 473.70 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide
PubChem CID91226451
Molecular FormulaC28H47N3O3
Molecular Weight473.70 g/mol
Exact Mass473.36
IUPAC NameN-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide
SMILESCCOC(CC)Oc1cccc(CC2CCCN(C(=O)NC(CNC)CC3CCCCC3)C2)c1
InChIInChI=1S/C28H47N3O3/c1-4-27(33-5-2)34-26-15-9-13-23(19-26)17-24-14-10-16-31(21-24)28(32)30-25(20-29-3)18-22-11-7-6-8-12-22/h9,13,15,19,22,24-25,27,29H,4-8,10-12,14,16-18,20-21H2,1-3H3,(H,30,32)
InChIKeyLEIPIXCHWOLGAL-UHFFFAOYSA-N
XLogP5.36
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide?
The IUPAC name of N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide (CID 91226451) is N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide is CCOC(CC)Oc1cccc(CC2CCCN(C(=O)NC(CNC)CC3CCCCC3)C2)c1.
What is the InChIKey of N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide?
The InChIKey is LEIPIXCHWOLGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O3/c1-4-27(33-5-2)34-26-15-9-13-23(19-26)17-24-14-10-16-31(21-24)28(32)30-25(20-29-3)18-22-11-7-6-8-12-22/h9,13,15,19,22,24-25,27,29H,4-8,10-12,14,16-18,20-21H2,1-3H3,(H,30,32).
What are the key properties of N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide?
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide has a molecular weight of 473.70 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[3-(1-ethoxypropoxy)phenyl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 91226451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).