1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea

C17H21FN2O3 — CID 111475233

IUPAC1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
SMILESC#CCOc1cc(F)ccc1NC(=O)NCC1CCCC(O)C1
InChIInChI=1S/C17H21FN2O3/c1-2-8-23-16-10-13(18)6-7-15(16)20-17(22)19-11-12-4-3-5-14(21)9-12/h1,6-7,10,12,14,21H,3-5,8-9,11H2,(H2,19,20,22)
InChIKeyTXSSHPHGBDPMMN-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.51
Rot. Bonds5

About 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea

1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea (PubChem CID 111475233) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
PubChem CID111475233
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
SMILESC#CCOc1cc(F)ccc1NC(=O)NCC1CCCC(O)C1
InChIInChI=1S/C17H21FN2O3/c1-2-8-23-16-10-13(18)6-7-15(16)20-17(22)19-11-12-4-3-5-14(21)9-12/h1,6-7,10,12,14,21H,3-5,8-9,11H2,(H2,19,20,22)
InChIKeyTXSSHPHGBDPMMN-UHFFFAOYSA-N
XLogP2.51
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-2-methylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472992
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111573295
3-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699782
1-(2-fluoro-5-methylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111473171
1-(2,3-difluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111474346
1-(2-chloro-4-methylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472842
1-[2-(cyclopropylmethoxy)-4-fluorophenyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111453694
1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111476022
5-fluoro-2-hydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103739156
1-[1-(2,4-difluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111503713
N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide
CID 119049400
(2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide
CID 124847101

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea?
The IUPAC name of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea (CID 111475233) is 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea.
What is the SMILES notation for 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea?
The canonical SMILES for 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea is C#CCOc1cc(F)ccc1NC(=O)NCC1CCCC(O)C1.
What is the InChIKey of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea?
The InChIKey is TXSSHPHGBDPMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-2-8-23-16-10-13(18)6-7-15(16)20-17(22)19-11-12-4-3-5-14(21)9-12/h1,6-7,10,12,14,21H,3-5,8-9,11H2,(H2,19,20,22).
What are the key properties of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea?
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea has a molecular weight of 320.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea is sourced from PubChem (CID 111475233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).