1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea

C17H27N3O2 — CID 97326954

IUPAC1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea
SMILESCCC[C@H](NC(=O)N(C)C[C@@H]1CCC[C@@H]1O)c1ccccn1
InChIInChI=1S/C17H27N3O2/c1-3-7-15(14-9-4-5-11-18-14)19-17(22)20(2)12-13-8-6-10-16(13)21/h4-5,9,11,13,15-16,21H,3,6-8,10,12H2,1-2H3,(H,19,22)/t13-,15-,16-/m0/s1
InChIKeyKJYKXRUGWXCDPC-BPUTZDHNSA-N
MW305.42 g/mol
LogP2.73
Rot. Bonds6

About 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea

1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea (PubChem CID 97326954) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea.

Molecular Properties

Compound Name1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea
PubChem CID97326954
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea
SMILESCCC[C@H](NC(=O)N(C)C[C@@H]1CCC[C@@H]1O)c1ccccn1
InChIInChI=1S/C17H27N3O2/c1-3-7-15(14-9-4-5-11-18-14)19-17(22)20(2)12-13-8-6-10-16(13)21/h4-5,9,11,13,15-16,21H,3,6-8,10,12H2,1-2H3,(H,19,22)/t13-,15-,16-/m0/s1
InChIKeyKJYKXRUGWXCDPC-BPUTZDHNSA-N
XLogP2.73
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea?
The IUPAC name of 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea (CID 97326954) is 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea.
What is the SMILES notation for 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea?
The canonical SMILES for 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea is CCC[C@H](NC(=O)N(C)C[C@@H]1CCC[C@@H]1O)c1ccccn1.
What is the InChIKey of 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea?
The InChIKey is KJYKXRUGWXCDPC-BPUTZDHNSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-3-7-15(14-9-4-5-11-18-14)19-17(22)20(2)12-13-8-6-10-16(13)21/h4-5,9,11,13,15-16,21H,3,6-8,10,12H2,1-2H3,(H,19,22)/t13-,15-,16-/m0/s1.
What are the key properties of 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea?
1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea has a molecular weight of 305.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylbutyl]urea is sourced from PubChem (CID 97326954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).