1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea

C18H24FN3O3 — CID 95783033

IUPAC1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea
SMILESCC(C)Oc1ccc(CNC(=O)NC[C@H](O)c2cccn2C)cc1F
InChIInChI=1S/C18H24FN3O3/c1-12(2)25-17-7-6-13(9-14(17)19)10-20-18(24)21-11-16(23)15-5-4-8-22(15)3/h4-9,12,16,23H,10-11H2,1-3H3,(H2,20,21,24)/t16-/m0/s1
InChIKeyGJZMJTKKQJXJLH-INIZCTEOSA-N
MW349.41 g/mol
LogP2.48
Rot. Bonds7

About 1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea

1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea (PubChem CID 95783033) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea
PubChem CID95783033
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea
SMILESCC(C)Oc1ccc(CNC(=O)NC[C@H](O)c2cccn2C)cc1F
InChIInChI=1S/C18H24FN3O3/c1-12(2)25-17-7-6-13(9-14(17)19)10-20-18(24)21-11-16(23)15-5-4-8-22(15)3/h4-9,12,16,23H,10-11H2,1-3H3,(H2,20,21,24)/t16-/m0/s1
InChIKeyGJZMJTKKQJXJLH-INIZCTEOSA-N
XLogP2.48
TPSA75.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-methylbutanamide
CID 110782111
N-[(4-chlorophenyl)methyl]-N'-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 90496402
2-[(3-fluoro-4-propan-2-yloxyphenyl)methylamino]acetic acid
CID 98784176
1-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 95982613
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3,4-dimethoxybenzamide
CID 110782122
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-2-(5-methylthiophen-2-yl)acetamide
CID 71932817
N-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]acetamide
CID 110788935
1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea
CID 95982618
N'-[(4-fluorophenyl)methyl]-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide
CID 86266786
3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66167613
1-[(3-fluorophenyl)methyl]-3-(2-hydroxypropyl)urea
CID 117235352
N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]furan-2-carboxamide
CID 95982442

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea?
The IUPAC name of 1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea (CID 95783033) is 1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea?
The canonical SMILES for 1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea is CC(C)Oc1ccc(CNC(=O)NC[C@H](O)c2cccn2C)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea?
The InChIKey is GJZMJTKKQJXJLH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-12(2)25-17-7-6-13(9-14(17)19)10-20-18(24)21-11-16(23)15-5-4-8-22(15)3/h4-9,12,16,23H,10-11H2,1-3H3,(H2,20,21,24)/t16-/m0/s1.
What are the key properties of 1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea?
1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea has a molecular weight of 349.41 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea is sourced from PubChem (CID 95783033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).