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

C30H45N5O4 — CID 46196004

IUPAC1-[1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
SMILESCCCOC1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1
InChIInChI=1S/C30H45N5O4/c1-3-19-39-30(24-7-5-4-6-8-24)14-17-35(18-15-30)28(36)27(20-23-9-11-26(38-2)12-10-23)34-29(37)32-16-13-25-21-31-22-33-25/h9-12,21-22,24,27H,3-8,13-20H2,1-2H3,(H,31,33)(H2,32,34,37)
InChIKeyANBTWODPEXUZND-UHFFFAOYSA-N
MW539.72 g/mol
LogP4.24
Rot. Bonds12

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

1-[1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea (PubChem CID 46196004) has the molecular formula C30H45N5O4 and a molecular weight of 539.72 g/mol. Its IUPAC name is 1-[1-(4-cyclohexyl-4-propoxypiperidin-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-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
PubChem CID46196004
Molecular FormulaC30H45N5O4
Molecular Weight539.72 g/mol
Exact Mass539.35
IUPAC Name1-[1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
SMILESCCCOC1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1
InChIInChI=1S/C30H45N5O4/c1-3-19-39-30(24-7-5-4-6-8-24)14-17-35(18-15-30)28(36)27(20-23-9-11-26(38-2)12-10-23)34-29(37)32-16-13-25-21-31-22-33-25/h9-12,21-22,24,27H,3-8,13-20H2,1-2H3,(H,31,33)(H2,32,34,37)
InChIKeyANBTWODPEXUZND-UHFFFAOYSA-N
XLogP4.24
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyclohexyl-4-propoxypiperidin-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-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea (CID 46196004) is 1-[1-(4-cyclohexyl-4-propoxypiperidin-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-propoxypiperidin-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-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea is CCCOC1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1.
What is the InChIKey of 1-[1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
The InChIKey is ANBTWODPEXUZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O4/c1-3-19-39-30(24-7-5-4-6-8-24)14-17-35(18-15-30)28(36)27(20-23-9-11-26(38-2)12-10-23)34-29(37)32-16-13-25-21-31-22-33-25/h9-12,21-22,24,27H,3-8,13-20H2,1-2H3,(H,31,33)(H2,32,34,37).
What are the key properties of 1-[1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
1-[1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea has a molecular weight of 539.72 g/mol, XLogP of 4.24, 12 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-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea is sourced from PubChem (CID 46196004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).