1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea

C18H28N4O2 — CID 110012790

IUPAC1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
SMILESCN(CC1CCCCC1O)C(=O)NC1CCN(c2ccccn2)C1
InChIInChI=1S/C18H28N4O2/c1-21(12-14-6-2-3-7-16(14)23)18(24)20-15-9-11-22(13-15)17-8-4-5-10-19-17/h4-5,8,10,14-16,23H,2-3,6-7,9,11-13H2,1H3,(H,20,24)
InChIKeyBMOQWNUBPKKQFU-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.85
Rot. Bonds4

About 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea

1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea (PubChem CID 110012790) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
PubChem CID110012790
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
SMILESCN(CC1CCCCC1O)C(=O)NC1CCN(c2ccccn2)C1
InChIInChI=1S/C18H28N4O2/c1-21(12-14-6-2-3-7-16(14)23)18(24)20-15-9-11-22(13-15)17-8-4-5-10-19-17/h4-5,8,10,14-16,23H,2-3,6-7,9,11-13H2,1H3,(H,20,24)
InChIKeyBMOQWNUBPKKQFU-UHFFFAOYSA-N
XLogP1.85
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(1-phenylpiperidin-4-yl)urea
CID 109398500
ethane;1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 91102074
3-cyclohexyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)propanamide
CID 90621185
2-(4-acetamidophenyl)-N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]acetamide
CID 99696681
N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]benzamide
CID 99697085
N-methyl-1-pyridin-2-ylpyrrolidin-3-amine
CID 79002061
(3R)-N-methyl-1-pyridin-2-ylpyrrolidin-3-amine
CID 141191344
2-(1-hydroxycyclohexyl)-N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]acetamide
CID 97241202
2-[(2-cyclohexylacetyl)amino]-N-(1-pyridin-2-ylpyrrolidin-3-yl)propanamide
CID 136517453
3-hydroxy-3-phenyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)butanamide
CID 110026123
3,4-dimethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)benzamide
CID 90621378
1-[3-(dimethylamino)-2-methylphenyl]-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 97335866

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea?
The IUPAC name of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea (CID 110012790) is 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea is CN(CC1CCCCC1O)C(=O)NC1CCN(c2ccccn2)C1.
What is the InChIKey of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea?
The InChIKey is BMOQWNUBPKKQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-21(12-14-6-2-3-7-16(14)23)18(24)20-15-9-11-22(13-15)17-8-4-5-10-19-17/h4-5,8,10,14-16,23H,2-3,6-7,9,11-13H2,1H3,(H,20,24).
What are the key properties of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea?
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea has a molecular weight of 332.45 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea is sourced from PubChem (CID 110012790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).