1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea

C20H31N3O — CID 100744989

IUPAC1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea
SMILESC[C@H](NC(=O)NC1CCCCC1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H31N3O/c1-16(21-20(24)22-18-8-4-2-5-9-18)17-10-12-19(13-11-17)23-14-6-3-7-15-23/h10-13,16,18H,2-9,14-15H2,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyHDFCAUSVQXVNPD-INIZCTEOSA-N
MW329.49 g/mol
LogP4.37
Rot. Bonds4

About 1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea

1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea (PubChem CID 100744989) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea
PubChem CID100744989
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea
SMILESC[C@H](NC(=O)NC1CCCCC1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H31N3O/c1-16(21-20(24)22-18-8-4-2-5-9-18)17-10-12-19(13-11-17)23-14-6-3-7-15-23/h10-13,16,18H,2-9,14-15H2,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyHDFCAUSVQXVNPD-INIZCTEOSA-N
XLogP4.37
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[(1R)-1-(4-methylphenyl)ethyl]urea
CID 94192175
1-cyclohexyl-3-[(1R)-1-phenylethyl]urea
CID 840473
1-cyclopentyl-3-[1-(4-methylphenyl)ethyl]urea
CID 47322191
1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 97050637
N-[4-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 94148286
1-cyclopentyl-3-[(1R)-1-(4-methylsulfanylphenyl)ethyl]urea
CID 38268942
1-cyclopentyl-3-[1-(4-ethylphenyl)ethyl]urea
CID 47128258
1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[1-(4-propan-2-ylsulfanylphenyl)ethyl]urea
CID 86889681
1-cyclopropyl-3-(1-phenylethyl)urea
CID 42924486
1-cyclopentyl-3-[(1R)-1-naphthalen-2-ylethyl]urea
CID 29026952
4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122017510
1-cyclohexyl-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 35276366

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea?
The IUPAC name of 1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea (CID 100744989) is 1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea is C[C@H](NC(=O)NC1CCCCC1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea?
The InChIKey is HDFCAUSVQXVNPD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N3O/c1-16(21-20(24)22-18-8-4-2-5-9-18)17-10-12-19(13-11-17)23-14-6-3-7-15-23/h10-13,16,18H,2-9,14-15H2,1H3,(H2,21,22,24)/t16-/m0/s1.
What are the key properties of 1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea?
1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea has a molecular weight of 329.49 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea is sourced from PubChem (CID 100744989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).