1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea

C24H24N2O4 — CID 86903823

IUPAC1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
SMILESC#CCOc1cc(CNC(=O)NCC(O)c2ccc3ccccc3c2)ccc1OC
InChIInChI=1S/C24H24N2O4/c1-3-12-30-23-13-17(8-11-22(23)29-2)15-25-24(28)26-16-21(27)20-10-9-18-6-4-5-7-19(18)14-20/h1,4-11,13-14,21,27H,12,15-16H2,2H3,(H2,25,26,28)
InChIKeyMSGBLZJLMBMGEF-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.39
Rot. Bonds8

About 1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea

1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea (PubChem CID 86903823) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
PubChem CID86903823
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
SMILESC#CCOc1cc(CNC(=O)NCC(O)c2ccc3ccccc3c2)ccc1OC
InChIInChI=1S/C24H24N2O4/c1-3-12-30-23-13-17(8-11-22(23)29-2)15-25-24(28)26-16-21(27)20-10-9-18-6-4-5-7-19(18)14-20/h1,4-11,13-14,21,27H,12,15-16H2,2H3,(H2,25,26,28)
InChIKeyMSGBLZJLMBMGEF-UHFFFAOYSA-N
XLogP3.39
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea with MolForge

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 72717760
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea
CID 86880194
1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-hydroxyphenyl)methyl]urea
CID 111111377
1-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 95189163
N-[(2R)-2-hydroxy-2-naphthalen-2-ylethyl]-2-(2-methoxyphenyl)acetamide
CID 95618412
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 86880198
N-(2-hydroxy-2-naphthalen-2-ylethyl)-2-(4-methoxyphenyl)acetamide
CID 56785818
N-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-2-(4-methoxyphenyl)acetamide
CID 95618415
3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66167353
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
CID 90575695
1-[(3,4-dimethoxyphenyl)methyl]-3-naphthalen-2-ylurea
CID 38167516
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(2-phenoxyethyl)urea
CID 90613676

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
The IUPAC name of 1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea (CID 86903823) is 1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
The canonical SMILES for 1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea is C#CCOc1cc(CNC(=O)NCC(O)c2ccc3ccccc3c2)ccc1OC.
What is the InChIKey of 1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
The InChIKey is MSGBLZJLMBMGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-3-12-30-23-13-17(8-11-22(23)29-2)15-25-24(28)26-16-21(27)20-10-9-18-6-4-5-7-19(18)14-20/h1,4-11,13-14,21,27H,12,15-16H2,2H3,(H2,25,26,28).
What are the key properties of 1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea has a molecular weight of 404.47 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea is sourced from PubChem (CID 86903823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).