1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea

C22H40N4O3 — CID 22723040

IUPAC1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea
SMILESCN1CCN(C(=O)C2(NC(=O)N(CCO)CCC3CCCCC3)CCCC2)CC1
InChIInChI=1S/C22H40N4O3/c1-24-13-15-25(16-14-24)20(28)22(10-5-6-11-22)23-21(29)26(17-18-27)12-9-19-7-3-2-4-8-19/h19,27H,2-18H2,1H3,(H,23,29)
InChIKeyBQSBZJHMFHQAAS-UHFFFAOYSA-N
MW408.59 g/mol
LogP2.05
Rot. Bonds7

About 1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea

1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea (PubChem CID 22723040) has the molecular formula C22H40N4O3 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea
PubChem CID22723040
Molecular FormulaC22H40N4O3
Molecular Weight408.59 g/mol
Exact Mass408.31
IUPAC Name1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea
SMILESCN1CCN(C(=O)C2(NC(=O)N(CCO)CCC3CCCCC3)CCCC2)CC1
InChIInChI=1S/C22H40N4O3/c1-24-13-15-25(16-14-24)20(28)22(10-5-6-11-22)23-21(29)26(17-18-27)12-9-19-7-3-2-4-8-19/h19,27H,2-18H2,1H3,(H,23,29)
InChIKeyBQSBZJHMFHQAAS-UHFFFAOYSA-N
XLogP2.05
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea?
The IUPAC name of 1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea (CID 22723040) is 1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea.
What is the SMILES notation for 1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea?
The canonical SMILES for 1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea is CN1CCN(C(=O)C2(NC(=O)N(CCO)CCC3CCCCC3)CCCC2)CC1.
What is the InChIKey of 1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea?
The InChIKey is BQSBZJHMFHQAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O3/c1-24-13-15-25(16-14-24)20(28)22(10-5-6-11-22)23-21(29)26(17-18-27)12-9-19-7-3-2-4-8-19/h19,27H,2-18H2,1H3,(H,23,29).
What are the key properties of 1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea?
1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea has a molecular weight of 408.59 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea is sourced from PubChem (CID 22723040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).