1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea

C18H28N2O3 — CID 99828844

IUPAC1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea
SMILESCc1c(COC(C)C)cccc1NC(=O)NC[C@H]1CC[C@H](O)C1
InChIInChI=1S/C18H28N2O3/c1-12(2)23-11-15-5-4-6-17(13(15)3)20-18(22)19-10-14-7-8-16(21)9-14/h4-6,12,14,16,21H,7-11H2,1-3H3,(H2,19,20,22)/t14-,16-/m0/s1
InChIKeyVDJIMQWLLQITTH-HOCLYGCPSA-N
MW320.43 g/mol
LogP3.20
Rot. Bonds6

About 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea

1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea (PubChem CID 99828844) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea
PubChem CID99828844
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea
SMILESCc1c(COC(C)C)cccc1NC(=O)NC[C@H]1CC[C@H](O)C1
InChIInChI=1S/C18H28N2O3/c1-12(2)23-11-15-5-4-6-17(13(15)3)20-18(22)19-10-14-7-8-16(21)9-14/h4-6,12,14,16,21H,7-11H2,1-3H3,(H2,19,20,22)/t14-,16-/m0/s1
InChIKeyVDJIMQWLLQITTH-HOCLYGCPSA-N
XLogP3.20
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea with MolForge

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Related Compounds

(3R)-3-hydroxy-N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 75482281
1-(1-cyclopropylpiperidin-4-yl)-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea
CID 71991924
1-[(3-hydroxycyclohexyl)methyl]-3-(2-propylphenyl)urea
CID 111473593
1-(2-fluorophenyl)-3-[(4-hydroxycyclohexyl)methyl]urea
CID 106125111
N'-(2,3-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]oxamide
CID 111490668
1-(2,3-difluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111474346
1-[(3-hydroxycyclopentyl)methyl]-3-[(4-methyl-2-propan-2-yloxyphenyl)methyl]urea
CID 86819026
1-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
CID 99632749
N-[(3-hydroxycyclopentyl)methyl]-2-methoxypropanamide
CID 103279856
1-(cyclopropylmethyl)-3-(2-ethyl-6-methylphenyl)urea
CID 47031896
1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea
CID 124607773
2-methyl-1,3-bis(propan-2-yloxymethyl)benzene
CID 101195448

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea?
The IUPAC name of 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea (CID 99828844) is 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea.
What is the SMILES notation for 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea?
The canonical SMILES for 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea is Cc1c(COC(C)C)cccc1NC(=O)NC[C@H]1CC[C@H](O)C1.
What is the InChIKey of 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea?
The InChIKey is VDJIMQWLLQITTH-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-12(2)23-11-15-5-4-6-17(13(15)3)20-18(22)19-10-14-7-8-16(21)9-14/h4-6,12,14,16,21H,7-11H2,1-3H3,(H2,19,20,22)/t14-,16-/m0/s1.
What are the key properties of 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea?
1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea has a molecular weight of 320.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[2-methyl-3-(propan-2-yloxymethyl)phenyl]urea is sourced from PubChem (CID 99828844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).