1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea

C18H26N4O — CID 95626204

IUPAC1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea
SMILESCC[C@@H]1CCCCN1CCNC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C18H26N4O/c1-2-17-5-3-4-13-22(17)14-12-20-18(23)21-16-8-6-15(7-9-16)10-11-19/h6-9,17H,2-5,10,12-14H2,1H3,(H2,20,21,23)/t17-/m1/s1
InChIKeyLPGRJAJXONEUQF-QGZVFWFLSA-N
MW314.43 g/mol
LogP3.14
Rot. Bonds6

About 1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea

1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea (PubChem CID 95626204) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea
PubChem CID95626204
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea
SMILESCC[C@@H]1CCCCN1CCNC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C18H26N4O/c1-2-17-5-3-4-13-22(17)14-12-20-18(23)21-16-8-6-15(7-9-16)10-11-19/h6-9,17H,2-5,10,12-14H2,1H3,(H2,20,21,23)/t17-/m1/s1
InChIKeyLPGRJAJXONEUQF-QGZVFWFLSA-N
XLogP3.14
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686164
2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide
CID 125171086
5-[2-[(2R)-2-ethylpiperidin-1-yl]ethylcarbamoylamino]-2-fluorobenzamide
CID 95626206
1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706023
1-(3-chlorophenyl)-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706022
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-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 97443663
N-[4-(aminomethyl)phenyl]-2-(2-ethylpiperidin-1-yl)acetamide
CID 43266257
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100686423
N-[2-(2-ethylpiperidin-1-yl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111464659
1-(3,4-dimethylphenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100685707
2-[[ethylamino-[2-(2-ethylpiperidin-1-yl)ethylamino]methylidene]amino]-N-phenylacetamide
CID 111568443

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea (CID 95626204) is 1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea is CC[C@@H]1CCCCN1CCNC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea?
The InChIKey is LPGRJAJXONEUQF-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H26N4O/c1-2-17-5-3-4-13-22(17)14-12-20-18(23)21-16-8-6-15(7-9-16)10-11-19/h6-9,17H,2-5,10,12-14H2,1H3,(H2,20,21,23)/t17-/m1/s1.
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea?
1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea has a molecular weight of 314.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]urea is sourced from PubChem (CID 95626204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).