1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea

C14H19FN4O3 — CID 146142229

IUPAC1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea
SMILESCNC(=O)NC1CCN(Cc2cc([N+](=O)[O-])ccc2F)CC1
InChIInChI=1S/C14H19FN4O3/c1-16-14(20)17-11-4-6-18(7-5-11)9-10-8-12(19(21)22)2-3-13(10)15/h2-3,8,11H,4-7,9H2,1H3,(H2,16,17,20)
InChIKeyMLNQGSUSNIXMOY-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.63
Rot. Bonds4

About 1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea

1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea (PubChem CID 146142229) has the molecular formula C14H19FN4O3 and a molecular weight of 310.33 g/mol. Its IUPAC name is 1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea
PubChem CID146142229
Molecular FormulaC14H19FN4O3
Molecular Weight310.33 g/mol
Exact Mass310.14
IUPAC Name1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea
SMILESCNC(=O)NC1CCN(Cc2cc([N+](=O)[O-])ccc2F)CC1
InChIInChI=1S/C14H19FN4O3/c1-16-14(20)17-11-4-6-18(7-5-11)9-10-8-12(19(21)22)2-3-13(10)15/h2-3,8,11H,4-7,9H2,1H3,(H2,16,17,20)
InChIKeyMLNQGSUSNIXMOY-UHFFFAOYSA-N
XLogP1.63
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-nitrobenzamide
CID 55753843
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
CID 47070677
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396
2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide
CID 61053666
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535
(3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 119933867
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
CID 62176642
N-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178916
1-[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922573
[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol
CID 112628713

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea?
The IUPAC name of 1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea (CID 146142229) is 1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea.
What is the SMILES notation for 1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea?
The canonical SMILES for 1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea is CNC(=O)NC1CCN(Cc2cc([N+](=O)[O-])ccc2F)CC1.
What is the InChIKey of 1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea?
The InChIKey is MLNQGSUSNIXMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O3/c1-16-14(20)17-11-4-6-18(7-5-11)9-10-8-12(19(21)22)2-3-13(10)15/h2-3,8,11H,4-7,9H2,1H3,(H2,16,17,20).
What are the key properties of 1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea?
1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea has a molecular weight of 310.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea is sourced from PubChem (CID 146142229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).