3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea

C17H26ClFN4O3 — CID 90730503

IUPAC3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea
SMILESCC(CCCNC(=O)NCCO)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C17H26ClFN4O3/c1-12(5-4-8-20-16(25)21-9-10-24)23(2)17(26)22-11-13-6-3-7-14(19)15(13)18/h3,6-7,12,24H,4-5,8-11H2,1-2H3,(H,22,26)(H2,20,21,25)
InChIKeyHOVHEACHAFBSRN-UHFFFAOYSA-N
MW388.87 g/mol
LogP2.08
Rot. Bonds9

About 3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea

3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea (PubChem CID 90730503) has the molecular formula C17H26ClFN4O3 and a molecular weight of 388.87 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea
PubChem CID90730503
Molecular FormulaC17H26ClFN4O3
Molecular Weight388.87 g/mol
Exact Mass388.17
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea
SMILESCC(CCCNC(=O)NCCO)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C17H26ClFN4O3/c1-12(5-4-8-20-16(25)21-9-10-24)23(2)17(26)22-11-13-6-3-7-14(19)15(13)18/h3,6-7,12,24H,4-5,8-11H2,1-2H3,(H,22,26)(H2,20,21,25)
InChIKeyHOVHEACHAFBSRN-UHFFFAOYSA-N
XLogP2.08
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea (CID 90730503) is 3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea is CC(CCCNC(=O)NCCO)N(C)C(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea?
The InChIKey is HOVHEACHAFBSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN4O3/c1-12(5-4-8-20-16(25)21-9-10-24)23(2)17(26)22-11-13-6-3-7-14(19)15(13)18/h3,6-7,12,24H,4-5,8-11H2,1-2H3,(H,22,26)(H2,20,21,25).
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea?
3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea has a molecular weight of 388.87 g/mol, XLogP of 2.08, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea is sourced from PubChem (CID 90730503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).