3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea

C23H36N4O2 — CID 144644437

IUPAC3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
SMILESCCN(CCN(C)C)C(=O)NC1C[C@@H]2CC(=O)CC[C@H]2N(Cc2ccccc2)C1
InChIInChI=1S/C23H36N4O2/c1-4-26(13-12-25(2)3)23(29)24-20-14-19-15-21(28)10-11-22(19)27(17-20)16-18-8-6-5-7-9-18/h5-9,19-20,22H,4,10-17H2,1-3H3,(H,24,29)/t19-,20?,22-/m1/s1
InChIKeyMXDLOJIJANLSLV-ZAWSQKNBSA-N
MW400.57 g/mol
LogP2.59
Rot. Bonds7

About 3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea

3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea (PubChem CID 144644437) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea.

Molecular Properties

Compound Name3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
PubChem CID144644437
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
SMILESCCN(CCN(C)C)C(=O)NC1C[C@@H]2CC(=O)CC[C@H]2N(Cc2ccccc2)C1
InChIInChI=1S/C23H36N4O2/c1-4-26(13-12-25(2)3)23(29)24-20-14-19-15-21(28)10-11-22(19)27(17-20)16-18-8-6-5-7-9-18/h5-9,19-20,22H,4,10-17H2,1-3H3,(H,24,29)/t19-,20?,22-/m1/s1
InChIKeyMXDLOJIJANLSLV-ZAWSQKNBSA-N
XLogP2.59
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea?
The IUPAC name of 3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea (CID 144644437) is 3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea.
What is the SMILES notation for 3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea?
The canonical SMILES for 3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea is CCN(CCN(C)C)C(=O)NC1C[C@@H]2CC(=O)CC[C@H]2N(Cc2ccccc2)C1.
What is the InChIKey of 3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea?
The InChIKey is MXDLOJIJANLSLV-ZAWSQKNBSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-4-26(13-12-25(2)3)23(29)24-20-14-19-15-21(28)10-11-22(19)27(17-20)16-18-8-6-5-7-9-18/h5-9,19-20,22H,4,10-17H2,1-3H3,(H,24,29)/t19-,20?,22-/m1/s1.
What are the key properties of 3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea?
3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea has a molecular weight of 400.57 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea is sourced from PubChem (CID 144644437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).