1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea

C19H22F2N3O+ — CID 2208104

IUPAC1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea
SMILESO=C(Nc1ccc(C[NH+]2CCCCC2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C19H21F2N3O/c20-15-6-9-18(17(21)12-15)23-19(25)22-16-7-4-14(5-8-16)13-24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H2,22,23,25)/p+1
InChIKeyXYZGMZMTFCLQDP-UHFFFAOYSA-O
MW346.40 g/mol
LogP3.18
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea

1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea (PubChem CID 2208104) has the molecular formula C19H22F2N3O+ and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea
PubChem CID2208104
Molecular FormulaC19H22F2N3O+
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea
SMILESO=C(Nc1ccc(C[NH+]2CCCCC2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C19H21F2N3O/c20-15-6-9-18(17(21)12-15)23-19(25)22-16-7-4-14(5-8-16)13-24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H2,22,23,25)/p+1
InChIKeyXYZGMZMTFCLQDP-UHFFFAOYSA-O
XLogP3.18
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2,4-difluorophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 6934505
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
1-(2,4-difluorophenyl)-3-(3,5-difluorophenyl)urea
CID 46859669
(2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide
CID 9249899
1-(2-amino-4-fluorophenyl)-3-(4-fluorophenyl)urea
CID 16777898
N'-(2,4-difluorophenyl)-N-(4-fluorophenyl)propanediamide
CID 108954847
1-(2,4-difluorophenyl)-3-[[1-(hydroxymethyl)cyclohexyl]methyl]urea
CID 115683139
1-(2,4-difluorophenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 61238526
[4-[(2,4-difluorophenyl)carbamoylamino]phenyl] sulfamate
CID 70694601
N'-(2,4-difluorophenyl)-N-(4-fluorophenyl)butanediamide
CID 670678
1-(cyclopentylidenemethyl)-3-(2,4-difluorophenyl)urea
CID 108913742
1-(3-amino-5-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 107334345

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea (CID 2208104) is 1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea is O=C(Nc1ccc(C[NH+]2CCCCC2)cc1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea?
The InChIKey is XYZGMZMTFCLQDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21F2N3O/c20-15-6-9-18(17(21)12-15)23-19(25)22-16-7-4-14(5-8-16)13-24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H2,22,23,25)/p+1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea?
1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea has a molecular weight of 346.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 2208104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).