N-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide

C24H37N3O3 — CID 86947103

IUPACN-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide
SMILESCC(NC1(CNC(=O)CCNC(=O)C2CCCCC2)CCOCC1)c1ccccc1
InChIInChI=1S/C24H37N3O3/c1-19(20-8-4-2-5-9-20)27-24(13-16-30-17-14-24)18-26-22(28)12-15-25-23(29)21-10-6-3-7-11-21/h2,4-5,8-9,19,21,27H,3,6-7,10-18H2,1H3,(H,25,29)(H,26,28)
InChIKeyOTGWRRXDZAGVNX-UHFFFAOYSA-N
MW415.58 g/mol
LogP3.09
Rot. Bonds9

About N-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide

N-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide (PubChem CID 86947103) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide
PubChem CID86947103
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC NameN-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide
SMILESCC(NC1(CNC(=O)CCNC(=O)C2CCCCC2)CCOCC1)c1ccccc1
InChIInChI=1S/C24H37N3O3/c1-19(20-8-4-2-5-9-20)27-24(13-16-30-17-14-24)18-26-22(28)12-15-25-23(29)21-10-6-3-7-11-21/h2,4-5,8-9,19,21,27H,3,6-7,10-18H2,1H3,(H,25,29)(H,26,28)
InChIKeyOTGWRRXDZAGVNX-UHFFFAOYSA-N
XLogP3.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide (CID 86947103) is N-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide is CC(NC1(CNC(=O)CCNC(=O)C2CCCCC2)CCOCC1)c1ccccc1.
What is the InChIKey of N-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide?
The InChIKey is OTGWRRXDZAGVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-19(20-8-4-2-5-9-20)27-24(13-16-30-17-14-24)18-26-22(28)12-15-25-23(29)21-10-6-3-7-11-21/h2,4-5,8-9,19,21,27H,3,6-7,10-18H2,1H3,(H,25,29)(H,26,28).
What are the key properties of N-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide?
N-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide has a molecular weight of 415.58 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 86947103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).