1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea

C18H29N3O2 — CID 109499715

IUPAC1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea
SMILESCC(C)CN1CCC[C@H]1CNC(=O)NCc1ccccc1CO
InChIInChI=1S/C18H29N3O2/c1-14(2)12-21-9-5-8-17(21)11-20-18(23)19-10-15-6-3-4-7-16(15)13-22/h3-4,6-7,14,17,22H,5,8-13H2,1-2H3,(H2,19,20,23)/t17-/m0/s1
InChIKeyOMERDCROBYHZSH-KRWDZBQOSA-N
MW319.45 g/mol
LogP2.10
Rot. Bonds7

About 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea

1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea (PubChem CID 109499715) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea
PubChem CID109499715
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea
SMILESCC(C)CN1CCC[C@H]1CNC(=O)NCc1ccccc1CO
InChIInChI=1S/C18H29N3O2/c1-14(2)12-21-9-5-8-17(21)11-20-18(23)19-10-15-6-3-4-7-16(15)13-22/h3-4,6-7,14,17,22H,5,8-13H2,1-2H3,(H2,19,20,23)/t17-/m0/s1
InChIKeyOMERDCROBYHZSH-KRWDZBQOSA-N
XLogP2.10
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 103604163
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 92706705
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea
CID 109490230
1-(1-hydroxypentan-3-yl)-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea
CID 109499738
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea
CID 110911703
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
CID 52504194
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)urea
CID 110911642
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111481676
1-[(1-benzylpiperidin-2-yl)methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111505393
1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 71876765
5-iodo-N-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]thiophene-3-carboxamide
CID 71844646
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 109409785

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea (CID 109499715) is 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea is CC(C)CN1CCC[C@H]1CNC(=O)NCc1ccccc1CO.
What is the InChIKey of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea?
The InChIKey is OMERDCROBYHZSH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14(2)12-21-9-5-8-17(21)11-20-18(23)19-10-15-6-3-4-7-16(15)13-22/h3-4,6-7,14,17,22H,5,8-13H2,1-2H3,(H2,19,20,23)/t17-/m0/s1.
What are the key properties of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea?
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea has a molecular weight of 319.45 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 109499715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).