1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride

C14H21ClFN3O — CID 165429682

IUPAC1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride
SMILESCc1ccc(NC(=O)NCC2CCNCC2)cc1F.Cl
InChIInChI=1S/C14H20FN3O.ClH/c1-10-2-3-12(8-13(10)15)18-14(19)17-9-11-4-6-16-7-5-11;/h2-3,8,11,16H,4-7,9H2,1H3,(H2,17,18,19);1H
InChIKeyMIRPKBUWTBXGLG-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.68
Rot. Bonds3

About 1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride

1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride (PubChem CID 165429682) has the molecular formula C14H21ClFN3O and a molecular weight of 301.79 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride
PubChem CID165429682
Molecular FormulaC14H21ClFN3O
Molecular Weight301.79 g/mol
Exact Mass301.14
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride
SMILESCc1ccc(NC(=O)NCC2CCNCC2)cc1F.Cl
InChIInChI=1S/C14H20FN3O.ClH/c1-10-2-3-12(8-13(10)15)18-14(19)17-9-11-4-6-16-7-5-11;/h2-3,8,11,16H,4-7,9H2,1H3,(H2,17,18,19);1H
InChIKeyMIRPKBUWTBXGLG-UHFFFAOYSA-N
XLogP2.68
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-piperidin-4-ylacetamide
CID 24690499
1-(3-fluoro-4-methylphenyl)-3-piperidin-4-ylurea;hydrochloride
CID 165429684
N-[4-methyl-3-(piperidin-4-ylmethylcarbamoylamino)phenyl]cyclopentanecarboxamide
CID 118785519
1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride
CID 154903223
1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 80563054
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
2-methoxy-N-[3-(piperidin-4-ylmethylcarbamoylamino)phenyl]acetamide
CID 72858036
1-(3,4-difluorophenyl)-3-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]urea
CID 122562368
ethyl 2-[(3-fluoro-4-methylphenyl)carbamoylamino]acetate
CID 43385057
1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 80563195
1-(3,4-dimethylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
CID 22430495
1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea
CID 118778659

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride (CID 165429682) is 1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride is Cc1ccc(NC(=O)NCC2CCNCC2)cc1F.Cl.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride?
The InChIKey is MIRPKBUWTBXGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O.ClH/c1-10-2-3-12(8-13(10)15)18-14(19)17-9-11-4-6-16-7-5-11;/h2-3,8,11,16H,4-7,9H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride?
1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride has a molecular weight of 301.79 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride is sourced from PubChem (CID 165429682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).