1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea

C16H22F2N2O3 — CID 111506035

IUPAC1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
SMILESCC1(CO)CCCC1NC(=O)NCCOc1ccc(F)cc1F
InChIInChI=1S/C16H22F2N2O3/c1-16(10-21)6-2-3-14(16)20-15(22)19-7-8-23-13-5-4-11(17)9-12(13)18/h4-5,9,14,21H,2-3,6-8,10H2,1H3,(H2,19,20,22)
InChIKeyWLSSKTSOLMDSTQ-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.19
Rot. Bonds6

About 1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea

1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea (PubChem CID 111506035) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
PubChem CID111506035
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Name1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
SMILESCC1(CO)CCCC1NC(=O)NCCOc1ccc(F)cc1F
InChIInChI=1S/C16H22F2N2O3/c1-16(10-21)6-2-3-14(16)20-15(22)19-7-8-23-13-5-4-11(17)9-12(13)18/h4-5,9,14,21H,2-3,6-8,10H2,1H3,(H2,19,20,22)
InChIKeyWLSSKTSOLMDSTQ-UHFFFAOYSA-N
XLogP2.19
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexyl-3-[2-(4-fluorophenoxy)ethyl]urea
CID 44054612
1-[1-(2,4-Difluorophenoxy)propan-2-yl]-3-(2-methoxyethyl)urea
CID 47377619
1-[1-(2-fluorophenoxy)propan-2-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 75424041
1-[[(3S,4R)-3,4-dihydroxy-1-(phenoxymethyl)cyclopentyl]methyl]-3-propan-2-ylurea
CID 75368064
1-[2-(3,4-Difluorophenoxy)ethyl]-3-propan-2-ylurea
CID 60267527
2-(4-fluorophenoxy)-N-(3-hydroxy-4,4-dimethylpentyl)acetamide
CID 71787584
1-[[1-(Hydroxymethyl)cyclopropyl]methyl]-3-(2-phenoxycyclopentyl)urea
CID 84585482
1-(4-hydroxycyclohexyl)-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]urea
CID 94462769
1-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-3-(4-hydroxycyclohexyl)urea
CID 94594223
1-cyclohexyl-3-[(2S)-1-(2,4-difluorophenoxy)propan-2-yl]urea
CID 94594280
4-[[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]amino]piperidine-1-carboxamide
CID 97231977
1-[2-(2,4-Difluorophenoxy)ethyl]-3-[2-(1-hydroxycyclobutyl)ethyl]urea
CID 121527428

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
The IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea (CID 111506035) is 1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea.
What is the SMILES notation for 1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
The canonical SMILES for 1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea is CC1(CO)CCCC1NC(=O)NCCOc1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
The InChIKey is WLSSKTSOLMDSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-16(10-21)6-2-3-14(16)20-15(22)19-7-8-23-13-5-4-11(17)9-12(13)18/h4-5,9,14,21H,2-3,6-8,10H2,1H3,(H2,19,20,22).
What are the key properties of 1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea has a molecular weight of 328.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea is sourced from PubChem (CID 111506035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).