1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea

C25H31N3O3 — CID 86880198

IUPAC1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea
SMILESC#CCOc1cc(CNC(=O)NCc2ccc(CN3CCCCC3)cc2)ccc1OC
InChIInChI=1S/C25H31N3O3/c1-3-15-31-24-16-22(11-12-23(24)30-2)18-27-25(29)26-17-20-7-9-21(10-8-20)19-28-13-5-4-6-14-28/h1,7-12,16H,4-6,13-15,17-19H2,2H3,(H2,26,27,29)
InChIKeyQXNBWQYHVHOJFU-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.69
Rot. Bonds9

About 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea

1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 86880198) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID86880198
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea
SMILESC#CCOc1cc(CNC(=O)NCc2ccc(CN3CCCCC3)cc2)ccc1OC
InChIInChI=1S/C25H31N3O3/c1-3-15-31-24-16-22(11-12-23(24)30-2)18-27-25(29)26-17-20-7-9-21(10-8-20)19-28-13-5-4-6-14-28/h1,7-12,16H,4-6,13-15,17-19H2,2H3,(H2,26,27,29)
InChIKeyQXNBWQYHVHOJFU-UHFFFAOYSA-N
XLogP3.69
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111201807
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60602273
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739987
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
CID 86880160
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
CID 86952386
1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111132472
4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide
CID 86878304
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea
CID 86880194
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411030
2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 86880145
1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
CID 86903823
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea (CID 86880198) is 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea is C#CCOc1cc(CNC(=O)NCc2ccc(CN3CCCCC3)cc2)ccc1OC.
What is the InChIKey of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is QXNBWQYHVHOJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-3-15-31-24-16-22(11-12-23(24)30-2)18-27-25(29)26-17-20-7-9-21(10-8-20)19-28-13-5-4-6-14-28/h1,7-12,16H,4-6,13-15,17-19H2,2H3,(H2,26,27,29).
What are the key properties of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea?
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 421.54 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 86880198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).