1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea

C16H27N3O3 — CID 91909506

IUPAC1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea
SMILESCCOCCCNC(=O)NCC12CCCC=C1NC(=O)CC2
InChIInChI=1S/C16H27N3O3/c1-2-22-11-5-10-17-15(21)18-12-16-8-4-3-6-13(16)19-14(20)7-9-16/h6H,2-5,7-12H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyHSSOBTYEVAYAPQ-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.68
Rot. Bonds7

About 1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea

1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea (PubChem CID 91909506) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea
PubChem CID91909506
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea
SMILESCCOCCCNC(=O)NCC12CCCC=C1NC(=O)CC2
InChIInChI=1S/C16H27N3O3/c1-2-22-11-5-10-17-15(21)18-12-16-8-4-3-6-13(16)19-14(20)7-9-16/h6H,2-5,7-12H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyHSSOBTYEVAYAPQ-UHFFFAOYSA-N
XLogP1.68
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea?
The IUPAC name of 1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea (CID 91909506) is 1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea is CCOCCCNC(=O)NCC12CCCC=C1NC(=O)CC2.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea?
The InChIKey is HSSOBTYEVAYAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-2-22-11-5-10-17-15(21)18-12-16-8-4-3-6-13(16)19-14(20)7-9-16/h6H,2-5,7-12H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea?
1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea has a molecular weight of 309.41 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]urea is sourced from PubChem (CID 91909506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).