1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

C19H32N4O2 — CID 110028347

IUPAC1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
SMILESCCC(CC)C(O)CNC(=O)NCc1ccc(C)nc1N1CCCC1
InChIInChI=1S/C19H32N4O2/c1-4-15(5-2)17(24)13-21-19(25)20-12-16-9-8-14(3)22-18(16)23-10-6-7-11-23/h8-9,15,17,24H,4-7,10-13H2,1-3H3,(H2,20,21,25)
InChIKeyWYKOBAGPCXBMFY-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.59
Rot. Bonds8

About 1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (PubChem CID 110028347) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
PubChem CID110028347
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
SMILESCCC(CC)C(O)CNC(=O)NCc1ccc(C)nc1N1CCCC1
InChIInChI=1S/C19H32N4O2/c1-4-15(5-2)17(24)13-21-19(25)20-12-16-9-8-14(3)22-18(16)23-10-6-7-11-23/h8-9,15,17,24H,4-7,10-13H2,1-3H3,(H2,20,21,25)
InChIKeyWYKOBAGPCXBMFY-UHFFFAOYSA-N
XLogP2.59
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (CID 110028347) is 1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is CCC(CC)C(O)CNC(=O)NCc1ccc(C)nc1N1CCCC1.
What is the InChIKey of 1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The InChIKey is WYKOBAGPCXBMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-4-15(5-2)17(24)13-21-19(25)20-12-16-9-8-14(3)22-18(16)23-10-6-7-11-23/h8-9,15,17,24H,4-7,10-13H2,1-3H3,(H2,20,21,25).
What are the key properties of 1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 348.49 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 110028347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).