1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea

C18H26N2O3 — CID 110024207

IUPAC1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea
SMILESO=C(NCCCOCCO)NC1CC2CCCc3cccc1c32
InChIInChI=1S/C18H26N2O3/c21-9-11-23-10-3-8-19-18(22)20-16-12-14-6-1-4-13-5-2-7-15(16)17(13)14/h2,5,7,14,16,21H,1,3-4,6,8-12H2,(H2,19,20,22)
InChIKeyINRGBDMNYQZNQV-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.25
Rot. Bonds7

About 1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea

1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea (PubChem CID 110024207) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea.

Molecular Properties

Compound Name1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea
PubChem CID110024207
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea
SMILESO=C(NCCCOCCO)NC1CC2CCCc3cccc1c32
InChIInChI=1S/C18H26N2O3/c21-9-11-23-10-3-8-19-18(22)20-16-12-14-6-1-4-13-5-2-7-15(16)17(13)14/h2,5,7,14,16,21H,1,3-4,6,8-12H2,(H2,19,20,22)
InChIKeyINRGBDMNYQZNQV-UHFFFAOYSA-N
XLogP2.25
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.25
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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Related Compounds

1-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[[(1R,3S)-3-hydroxycyclopentyl]methyl]urea
CID 99792986
1-(2-hydroxyethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 21393473
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110024180
1-(4-methylpentyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 42954663
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110024155
1-[(2R)-1-hydroxypropan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea
CID 95906107
1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea
CID 97086994
4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid
CID 122002145
(3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
CID 100603812
1-[2-(methanesulfonamido)ethyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 134006236
2-[[(1R,3aS)-5,5-dimethyl-2,3,3a,4-tetrahydro-1H-acenaphthylen-1-yl]carbamoylamino]-N-methylacetamide
CID 124883560
1-[2-(2-methoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 46486313

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea?
The IUPAC name of 1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea (CID 110024207) is 1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea.
What is the SMILES notation for 1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea?
The canonical SMILES for 1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea is O=C(NCCCOCCO)NC1CC2CCCc3cccc1c32.
What is the InChIKey of 1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea?
The InChIKey is INRGBDMNYQZNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c21-9-11-23-10-3-8-19-18(22)20-16-12-14-6-1-4-13-5-2-7-15(16)17(13)14/h2,5,7,14,16,21H,1,3-4,6,8-12H2,(H2,19,20,22).
What are the key properties of 1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea?
1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea has a molecular weight of 318.42 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea is sourced from PubChem (CID 110024207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).