1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea

C15H21F2N3O2 — CID 118761885

IUPAC1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCCC(CO)C1)Nc1cccc(F)c1F
InChIInChI=1S/C15H21F2N3O2/c16-12-4-1-5-13(14(12)17)19-15(22)18-6-8-20-7-2-3-11(9-20)10-21/h1,4-5,11,21H,2-3,6-10H2,(H2,18,19,22)
InChIKeyKUPABMKWKBPQFH-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.79
Rot. Bonds5

About 1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea

1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea (PubChem CID 118761885) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
PubChem CID118761885
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCCC(CO)C1)Nc1cccc(F)c1F
InChIInChI=1S/C15H21F2N3O2/c16-12-4-1-5-13(14(12)17)19-15(22)18-6-8-20-7-2-3-11(9-20)10-21/h1,4-5,11,21H,2-3,6-10H2,(H2,18,19,22)
InChIKeyKUPABMKWKBPQFH-UHFFFAOYSA-N
XLogP1.79
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 125174751
N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide
CID 97438260
1-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea
CID 125159394
1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 97443460
methyl 3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163717
methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163719
[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 129380640
1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 164638769
2-[(4-chlorophenyl)methyl]-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide
CID 46996855
N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 74239780
N-[(2-fluorophenyl)methyl]-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60672266
N-(2-aminophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 43590088

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
The IUPAC name of 1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea (CID 118761885) is 1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
The canonical SMILES for 1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea is O=C(NCCN1CCCC(CO)C1)Nc1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
The InChIKey is KUPABMKWKBPQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c16-12-4-1-5-13(14(12)17)19-15(22)18-6-8-20-7-2-3-11(9-20)10-21/h1,4-5,11,21H,2-3,6-10H2,(H2,18,19,22).
What are the key properties of 1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea has a molecular weight of 313.35 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea is sourced from PubChem (CID 118761885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).