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

C18H29N3O2 — CID 97242838

IUPAC1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1R)-3-methyl-1-pyridin-2-ylbutyl]urea
SMILESCC(C)C[C@@H](NC(=O)N(C)C[C@@H]1CCC[C@@H]1O)c1ccccn1
InChIInChI=1S/C18H29N3O2/c1-13(2)11-16(15-8-4-5-10-19-15)20-18(23)21(3)12-14-7-6-9-17(14)22/h4-5,8,10,13-14,16-17,22H,6-7,9,11-12H2,1-3H3,(H,20,23)/t14-,16+,17-/m0/s1
InChIKeyOZINEHLDGSOJPN-UAGQMJEPSA-N
MW319.45 g/mol
LogP2.97
Rot. Bonds6

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

1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1R)-3-methyl-1-pyridin-2-ylbutyl]urea (PubChem CID 97242838) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1R)-3-methyl-1-pyridin-2-ylbutyl]urea.

Molecular Properties

Compound Name1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1R)-3-methyl-1-pyridin-2-ylbutyl]urea
PubChem CID97242838
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1R)-3-methyl-1-pyridin-2-ylbutyl]urea
SMILESCC(C)C[C@@H](NC(=O)N(C)C[C@@H]1CCC[C@@H]1O)c1ccccn1
InChIInChI=1S/C18H29N3O2/c1-13(2)11-16(15-8-4-5-10-19-15)20-18(23)21(3)12-14-7-6-9-17(14)22/h4-5,8,10,13-14,16-17,22H,6-7,9,11-12H2,1-3H3,(H,20,23)/t14-,16+,17-/m0/s1
InChIKeyOZINEHLDGSOJPN-UAGQMJEPSA-N
XLogP2.97
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.97
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-[(1R)-3-methyl-1-pyridin-2-ylbutyl]urea?
The IUPAC name of 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1R)-3-methyl-1-pyridin-2-ylbutyl]urea (CID 97242838) is 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1R)-3-methyl-1-pyridin-2-ylbutyl]urea.
What is the SMILES notation for 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1R)-3-methyl-1-pyridin-2-ylbutyl]urea?
The canonical SMILES for 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1R)-3-methyl-1-pyridin-2-ylbutyl]urea is CC(C)C[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-[(1R)-3-methyl-1-pyridin-2-ylbutyl]urea?
The InChIKey is OZINEHLDGSOJPN-UAGQMJEPSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-13(2)11-16(15-8-4-5-10-19-15)20-18(23)21(3)12-14-7-6-9-17(14)22/h4-5,8,10,13-14,16-17,22H,6-7,9,11-12H2,1-3H3,(H,20,23)/t14-,16+,17-/m0/s1.
What are the key properties of 1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1R)-3-methyl-1-pyridin-2-ylbutyl]urea?
1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(1R)-3-methyl-1-pyridin-2-ylbutyl]urea has a molecular weight of 319.45 g/mol, XLogP of 2.97, 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-[(1R)-3-methyl-1-pyridin-2-ylbutyl]urea is sourced from PubChem (CID 97242838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).