2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide

C18H28N4O3 — CID 125171086

IUPAC2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(NC(=O)NCCN2CCCC[C@H]2CO)cc1
InChIInChI=1S/C18H28N4O3/c1-19-17(24)12-14-5-7-15(8-6-14)21-18(25)20-9-11-22-10-3-2-4-16(22)13-23/h5-8,16,23H,2-4,9-13H2,1H3,(H,19,24)(H2,20,21,25)/t16-/m0/s1
InChIKeyLLYFBQKIWJOPKU-INIZCTEOSA-N
MW348.45 g/mol
LogP0.94
Rot. Bonds7

About 2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide

2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide (PubChem CID 125171086) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide
PubChem CID125171086
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(NC(=O)NCCN2CCCC[C@H]2CO)cc1
InChIInChI=1S/C18H28N4O3/c1-19-17(24)12-14-5-7-15(8-6-14)21-18(25)20-9-11-22-10-3-2-4-16(22)13-23/h5-8,16,23H,2-4,9-13H2,1H3,(H,19,24)(H2,20,21,25)/t16-/m0/s1
InChIKeyLLYFBQKIWJOPKU-INIZCTEOSA-N
XLogP0.94
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 97443663
1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea
CID 95626204
1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 124924200
1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233
1-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-(6-phenoxy-3-pyridinyl)urea
CID 97454834
3-[2-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N,N-dimethylpropanamide
CID 125168091
1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea
CID 97455332
1-(3-chloro-2-fluorophenyl)-3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 118774897
3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]propanoic acid
CID 131943947
N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 131917065
1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 125158157
5-[2-[(2R)-2-ethylpiperidin-1-yl]ethylcarbamoylamino]-2-fluorobenzamide
CID 95626206

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide?
The IUPAC name of 2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide (CID 125171086) is 2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide is CNC(=O)Cc1ccc(NC(=O)NCCN2CCCC[C@H]2CO)cc1.
What is the InChIKey of 2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide?
The InChIKey is LLYFBQKIWJOPKU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-19-17(24)12-14-5-7-15(8-6-14)21-18(25)20-9-11-22-10-3-2-4-16(22)13-23/h5-8,16,23H,2-4,9-13H2,1H3,(H,19,24)(H2,20,21,25)/t16-/m0/s1.
What are the key properties of 2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide?
2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide has a molecular weight of 348.45 g/mol, XLogP of 0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide is sourced from PubChem (CID 125171086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).