1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea

C30H43N5O4 — CID 46194062

IUPAC1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
SMILESCCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1
InChIInChI=1S/C30H43N5O4/c1-3-27(36)30(23-7-5-4-6-8-23)14-17-35(18-15-30)28(37)26(19-22-9-11-25(39-2)12-10-22)34-29(38)32-16-13-24-20-31-21-33-24/h9-12,20-21,23,26H,3-8,13-19H2,1-2H3,(H,31,33)(H2,32,34,38)
InChIKeyCRJCZIMTINSFKX-UHFFFAOYSA-N
MW537.71 g/mol
LogP4.04
Rot. Bonds11

About 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea

1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea (PubChem CID 46194062) has the molecular formula C30H43N5O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
PubChem CID46194062
Molecular FormulaC30H43N5O4
Molecular Weight537.71 g/mol
Exact Mass537.33
IUPAC Name1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
SMILESCCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1
InChIInChI=1S/C30H43N5O4/c1-3-27(36)30(23-7-5-4-6-8-23)14-17-35(18-15-30)28(37)26(19-22-9-11-25(39-2)12-10-22)34-29(38)32-16-13-24-20-31-21-33-24/h9-12,20-21,23,26H,3-8,13-19H2,1-2H3,(H,31,33)(H2,32,34,38)
InChIKeyCRJCZIMTINSFKX-UHFFFAOYSA-N
XLogP4.04
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 46196003
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
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
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
4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
CID 90122063
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
[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-[(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-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid
CID 88963775
4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
CID 90121969

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
The IUPAC name of 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) is 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea is CCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1.
What is the InChIKey of 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
The InChIKey is CRJCZIMTINSFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O4/c1-3-27(36)30(23-7-5-4-6-8-23)14-17-35(18-15-30)28(37)26(19-22-9-11-25(39-2)12-10-22)34-29(38)32-16-13-24-20-31-21-33-24/h9-12,20-21,23,26H,3-8,13-19H2,1-2H3,(H,31,33)(H2,32,34,38).
What are the key properties of 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea has a molecular weight of 537.71 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea is sourced from PubChem (CID 46194062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).