1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea

C20H30N2O3 — CID 96518413

IUPAC1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea
SMILESO=C(NCCCOC1CCOCC1)NC[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H30N2O3/c23-20(21-11-4-12-25-18-9-13-24-14-10-18)22-15-17-7-3-6-16-5-1-2-8-19(16)17/h1-2,5,8,17-18H,3-4,6-7,9-15H2,(H2,21,22,23)/t17-/m1/s1
InChIKeyZPBUVFDCWGDORZ-QGZVFWFLSA-N
MW346.47 g/mol
LogP2.99
Rot. Bonds7

About 1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea

1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea (PubChem CID 96518413) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea
PubChem CID96518413
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea
SMILESO=C(NCCCOC1CCOCC1)NC[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H30N2O3/c23-20(21-11-4-12-25-18-9-13-24-14-10-18)22-15-17-7-3-6-16-5-1-2-8-19(16)17/h1-2,5,8,17-18H,3-4,6-7,9-15H2,(H2,21,22,23)/t17-/m1/s1
InChIKeyZPBUVFDCWGDORZ-QGZVFWFLSA-N
XLogP2.99
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyoxan-4-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea
CID 126791507
1-(3,3-dimethylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea
CID 166180262
2-(oxan-4-yl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]acetamide
CID 119032738
4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid
CID 122002145
1-(3-methoxypropyl)-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 110975219
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea
CID 97048590
2-amino-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]acetamide;hydrochloride
CID 119325756
1-[(2R)-1-hydroxypropan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea
CID 95906107
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)urea
CID 86841913
1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea
CID 97086994
4-amino-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)butanamide;hydrochloride
CID 119291488
N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)furan-2-carboxamide
CID 42948429

Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea?
The IUPAC name of 1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea (CID 96518413) is 1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea.
What is the SMILES notation for 1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea?
The canonical SMILES for 1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea is O=C(NCCCOC1CCOCC1)NC[C@H]1CCCc2ccccc21.
What is the InChIKey of 1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea?
The InChIKey is ZPBUVFDCWGDORZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H30N2O3/c23-20(21-11-4-12-25-18-9-13-24-14-10-18)22-15-17-7-3-6-16-5-1-2-8-19(16)17/h1-2,5,8,17-18H,3-4,6-7,9-15H2,(H2,21,22,23)/t17-/m1/s1.
What are the key properties of 1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea?
1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea has a molecular weight of 346.47 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxan-4-yloxy)propyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea is sourced from PubChem (CID 96518413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).