1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea

C18H17FN2O2 — CID 90553066

IUPAC1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea
SMILESCOc1ccc(C#CCNC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FN2O2/c1-23-17-10-6-14(7-11-17)3-2-12-20-18(22)21-13-15-4-8-16(19)9-5-15/h4-11H,12-13H2,1H3,(H2,20,21,22)
InChIKeyYVXUXNZTWWEJFZ-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.69
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea

1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea (PubChem CID 90553066) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea
PubChem CID90553066
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea
SMILESCOc1ccc(C#CCNC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FN2O2/c1-23-17-10-6-14(7-11-17)3-2-12-20-18(22)21-13-15-4-8-16(19)9-5-15/h4-11H,12-13H2,1H3,(H2,20,21,22)
InChIKeyYVXUXNZTWWEJFZ-UHFFFAOYSA-N
XLogP2.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553839
1-[(4-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)cyclopropyl]methyl]urea
CID 113214597
N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
CID 90548123
1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552596
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791453
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575389
N-benzyl-3-(4-methoxyphenyl)prop-2-ynamide
CID 12660141
2-(3,4-dimethoxyphenyl)-N-[3-(4-fluorophenyl)prop-2-ynyl]acetamide
CID 90548184
1-[(4-methoxyphenyl)methyl]-3-propylurea
CID 41355184
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenoxy)butanamide
CID 99130903
ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate
CID 90549022
3-[(4-fluorophenyl)methylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 109021164

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea (CID 90553066) is 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea is COc1ccc(C#CCNC(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea?
The InChIKey is YVXUXNZTWWEJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-23-17-10-6-14(7-11-17)3-2-12-20-18(22)21-13-15-4-8-16(19)9-5-15/h4-11H,12-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea?
1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea has a molecular weight of 312.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea is sourced from PubChem (CID 90553066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).