1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea

C24H46N6O2 — CID 156847300

IUPAC1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea
SMILESCC1(C)CC(NC(=O)NCCN2CCCC2)CC(C)(CNC(=O)NCCN2CCCC2)C1
InChIInChI=1S/C24H46N6O2/c1-23(2)16-20(28-22(32)26-9-15-30-12-6-7-13-30)17-24(3,18-23)19-27-21(31)25-8-14-29-10-4-5-11-29/h20H,4-19H2,1-3H3,(H2,25,27,31)(H2,26,28,32)
InChIKeyBXXUHYZSNIMGGQ-UHFFFAOYSA-N
MW450.67 g/mol
LogP2.36
Rot. Bonds9

About 1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea

1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea (PubChem CID 156847300) has the molecular formula C24H46N6O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea
PubChem CID156847300
Molecular FormulaC24H46N6O2
Molecular Weight450.67 g/mol
Exact Mass450.37
IUPAC Name1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea
SMILESCC1(C)CC(NC(=O)NCCN2CCCC2)CC(C)(CNC(=O)NCCN2CCCC2)C1
InChIInChI=1S/C24H46N6O2/c1-23(2)16-20(28-22(32)26-9-15-30-12-6-7-13-30)17-24(3,18-23)19-27-21(31)25-8-14-29-10-4-5-11-29/h20H,4-19H2,1-3H3,(H2,25,27,31)(H2,26,28,32)
InChIKeyBXXUHYZSNIMGGQ-UHFFFAOYSA-N
XLogP2.36
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.67
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea?
The IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea (CID 156847300) is 1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea.
What is the SMILES notation for 1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea?
The canonical SMILES for 1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea is CC1(C)CC(NC(=O)NCCN2CCCC2)CC(C)(CNC(=O)NCCN2CCCC2)C1.
What is the InChIKey of 1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea?
The InChIKey is BXXUHYZSNIMGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N6O2/c1-23(2)16-20(28-22(32)26-9-15-30-12-6-7-13-30)17-24(3,18-23)19-27-21(31)25-8-14-29-10-4-5-11-29/h20H,4-19H2,1-3H3,(H2,25,27,31)(H2,26,28,32).
What are the key properties of 1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea?
1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea has a molecular weight of 450.67 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-1-ylethyl)-3-[[1,3,3-trimethyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclohexyl]methyl]urea is sourced from PubChem (CID 156847300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).