1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea

C17H26FN3O — CID 56743428

IUPAC1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C17H26FN3O/c1-13(2)20-17(22)19-10-14-6-5-9-21(11-14)12-15-7-3-4-8-16(15)18/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H2,19,20,22)
InChIKeyFQVZCSSYXSSRKD-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.75
Rot. Bonds5

About 1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea

1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea (PubChem CID 56743428) has the molecular formula C17H26FN3O and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
PubChem CID56743428
Molecular FormulaC17H26FN3O
Molecular Weight307.41 g/mol
Exact Mass307.21
IUPAC Name1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C17H26FN3O/c1-13(2)20-17(22)19-10-14-6-5-9-21(11-14)12-15-7-3-4-8-16(15)18/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H2,19,20,22)
InChIKeyFQVZCSSYXSSRKD-UHFFFAOYSA-N
XLogP2.75
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95228427
1-amino-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopentane-1-carboxamide
CID 95214307
1-[(2-fluorophenyl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 43924676
N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
CID 55081574
N-[[(3S)-1-[(2-propan-2-yloxyphenyl)methyl]piperidin-3-yl]methyl]acetamide
CID 95187363
1-amino-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 154884967
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95206581
1-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]ethanone
CID 63846661
3-[[[ethyl(methyl)sulfamoyl]amino]methyl]-1-[(2-fluorophenyl)methyl]piperidine
CID 56750737
1-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 43918336
N-[[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 95388374
(2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide
CID 136582146

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea (CID 56743428) is 1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCC1CCCN(Cc2ccccc2F)C1.
What is the InChIKey of 1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea?
The InChIKey is FQVZCSSYXSSRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O/c1-13(2)20-17(22)19-10-14-6-5-9-21(11-14)12-15-7-3-4-8-16(15)18/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea?
1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea has a molecular weight of 307.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 56743428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).