1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea

C31H47N5O4 — CID 46194722

IUPAC1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea
SMILESCCCOC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)NCCc2cncn2C)CC1
InChIInChI=1S/C31H47N5O4/c1-4-20-40-31(25-8-6-5-7-9-25)15-18-36(19-16-31)29(37)28(21-24-10-12-27(39-3)13-11-24)34-30(38)33-17-14-26-22-32-23-35(26)2/h10-13,22-23,25,28H,4-9,14-21H2,1-3H3,(H2,33,34,38)/t28-/m1/s1
InChIKeyWRLZEKZGVPDXDX-MUUNZHRXSA-N
MW553.75 g/mol
LogP4.25
Rot. Bonds12

About 1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea

1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea (PubChem CID 46194722) has the molecular formula C31H47N5O4 and a molecular weight of 553.75 g/mol. Its IUPAC name is 1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea
PubChem CID46194722
Molecular FormulaC31H47N5O4
Molecular Weight553.75 g/mol
Exact Mass553.36
IUPAC Name1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea
SMILESCCCOC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)NCCc2cncn2C)CC1
InChIInChI=1S/C31H47N5O4/c1-4-20-40-31(25-8-6-5-7-9-25)15-18-36(19-16-31)29(37)28(21-24-10-12-27(39-3)13-11-24)34-30(38)33-17-14-26-22-32-23-35(26)2/h10-13,22-23,25,28H,4-9,14-21H2,1-3H3,(H2,33,34,38)/t28-/m1/s1
InChIKeyWRLZEKZGVPDXDX-MUUNZHRXSA-N
XLogP4.25
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.75
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 46196004
1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea
CID 46194688
[4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate
CID 90146526
4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
CID 90121969
1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 46194062
4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 46196003
3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid
CID 71604139
ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate
CID 46196002
3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid
CID 71603862
[4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate
CID 90146547
1-[2-(1H-imidazol-5-yl)ethyl]-3-[3-(4-methoxyphenyl)-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]urea
CID 46195446
N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 46194552

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea (CID 46194722) is 1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea is CCCOC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)NCCc2cncn2C)CC1.
What is the InChIKey of 1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea?
The InChIKey is WRLZEKZGVPDXDX-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H47N5O4/c1-4-20-40-31(25-8-6-5-7-9-25)15-18-36(19-16-31)29(37)28(21-24-10-12-27(39-3)13-11-24)34-30(38)33-17-14-26-22-32-23-35(26)2/h10-13,22-23,25,28H,4-9,14-21H2,1-3H3,(H2,33,34,38)/t28-/m1/s1.
What are the key properties of 1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea?
1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea has a molecular weight of 553.75 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea is sourced from PubChem (CID 46194722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).