1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea

C22H26N2O3 — CID 86880194

IUPAC1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea
SMILESC#CCOc1cc(CNC(=O)NC(c2ccccc2)C(C)C)ccc1OC
InChIInChI=1S/C22H26N2O3/c1-5-13-27-20-14-17(11-12-19(20)26-4)15-23-22(25)24-21(16(2)3)18-9-7-6-8-10-18/h1,6-12,14,16,21H,13,15H2,2-4H3,(H2,23,24,25)
InChIKeyLLOYUAANFBDZFW-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.90
Rot. Bonds8

About 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea

1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea (PubChem CID 86880194) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea.

Molecular Properties

Compound Name1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea
PubChem CID86880194
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea
SMILESC#CCOc1cc(CNC(=O)NC(c2ccccc2)C(C)C)ccc1OC
InChIInChI=1S/C22H26N2O3/c1-5-13-27-20-14-17(11-12-19(20)26-4)15-23-22(25)24-21(16(2)3)18-9-7-6-8-10-18/h1,6-12,14,16,21H,13,15H2,2-4H3,(H2,23,24,25)
InChIKeyLLOYUAANFBDZFW-UHFFFAOYSA-N
XLogP3.90
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
CID 86903823
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea
CID 55769817
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002149
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 86880198
1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
CID 86902544
4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide
CID 86878304
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
CID 90575695
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978713
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
CID 86880160
(3-methoxy-4-prop-2-ynoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
CID 2200629
2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 86880145
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea?
The IUPAC name of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea (CID 86880194) is 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea.
What is the SMILES notation for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea?
The canonical SMILES for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea is C#CCOc1cc(CNC(=O)NC(c2ccccc2)C(C)C)ccc1OC.
What is the InChIKey of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea?
The InChIKey is LLOYUAANFBDZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-5-13-27-20-14-17(11-12-19(20)26-4)15-23-22(25)24-21(16(2)3)18-9-7-6-8-10-18/h1,6-12,14,16,21H,13,15H2,2-4H3,(H2,23,24,25).
What are the key properties of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea?
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea has a molecular weight of 366.46 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea is sourced from PubChem (CID 86880194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).