1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea

C20H28N2O3 — CID 71878513

IUPAC1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea
SMILESC#CCN(CC1CCCO1)C(=O)NCCCOCCc1ccccc1
InChIInChI=1S/C20H28N2O3/c1-2-13-22(17-19-10-6-15-25-19)20(23)21-12-7-14-24-16-11-18-8-4-3-5-9-18/h1,3-5,8-9,19H,6-7,10-17H2,(H,21,23)
InChIKeyZRQNERIREHHVJO-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.46
Rot. Bonds10

About 1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea

1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea (PubChem CID 71878513) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea
PubChem CID71878513
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea
SMILESC#CCN(CC1CCCO1)C(=O)NCCCOCCc1ccccc1
InChIInChI=1S/C20H28N2O3/c1-2-13-22(17-19-10-6-15-25-19)20(23)21-12-7-14-24-16-11-18-8-4-3-5-9-18/h1,3-5,8-9,19H,6-7,10-17H2,(H,21,23)
InChIKeyZRQNERIREHHVJO-UHFFFAOYSA-N
XLogP2.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
CID 95758277
3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
CID 95765403
3-[acetyl(oxolan-2-ylmethyl)amino]-N-(3-phenylpropyl)propanamide
CID 113117320
N-[3-(oxolan-2-ylmethoxy)propyl]-3-phenylpropan-1-amine
CID 43182561
N-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]benzamide
CID 94598600
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111409332
3-(oxolan-2-ylmethoxy)-N-(2-phenylethyl)propan-1-amine
CID 43182521
1-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-ynyl-1-(thiophen-2-ylmethyl)urea
CID 94179313
4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
CID 119182310
2-chloro-N-[3-(oxolan-2-ylmethoxy)propyl]-2-phenylacetamide
CID 61251530
N-[2-[[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]ethyl]-2-fluorobenzamide
CID 95762744
1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea
CID 17368880

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea (CID 71878513) is 1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea is C#CCN(CC1CCCO1)C(=O)NCCCOCCc1ccccc1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea?
The InChIKey is ZRQNERIREHHVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-2-13-22(17-19-10-6-15-25-19)20(23)21-12-7-14-24-16-11-18-8-4-3-5-9-18/h1,3-5,8-9,19H,6-7,10-17H2,(H,21,23).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea?
1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea has a molecular weight of 344.45 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea is sourced from PubChem (CID 71878513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).