1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea

C12H21N3O2 — CID 111474130

IUPAC1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
SMILESCC(CCc1cccn1C)NC(=O)NCCO
InChIInChI=1S/C12H21N3O2/c1-10(14-12(17)13-7-9-16)5-6-11-4-3-8-15(11)2/h3-4,8,10,16H,5-7,9H2,1-2H3,(H2,13,14,17)
InChIKeyMNDJOLWFFWXEDX-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.64
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea

1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea (PubChem CID 111474130) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
PubChem CID111474130
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
SMILESCC(CCc1cccn1C)NC(=O)NCCO
InChIInChI=1S/C12H21N3O2/c1-10(14-12(17)13-7-9-16)5-6-11-4-3-8-15(11)2/h3-4,8,10,16H,5-7,9H2,1-2H3,(H2,13,14,17)
InChIKeyMNDJOLWFFWXEDX-UHFFFAOYSA-N
XLogP0.64
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 111508276
1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 111508300
1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 96518467
2-hydroxy-N-[4-(1-methylpyrrol-2-yl)butan-2-yl]cyclopentane-1-carboxamide
CID 110014787
cis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125132467
3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide
CID 124592923
1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 124865770
1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 71991764
(2R)-2-(hydroxymethyl)-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyrrolidine-1-carboxamide
CID 124505468
(2R)-2-(hydroxymethyl)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyrrolidine-1-carboxamide
CID 124505467
2-[3-(hydroxymethyl)phenoxy]-N-[4-(1-methylpyrrol-2-yl)butan-2-yl]propanamide
CID 109389063
1-[1-(2-methylcyclopropyl)-5-oxopyrrolidin-3-yl]-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 71924001

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea (CID 111474130) is 1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea is CC(CCc1cccn1C)NC(=O)NCCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
The InChIKey is MNDJOLWFFWXEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-10(14-12(17)13-7-9-16)5-6-11-4-3-8-15(11)2/h3-4,8,10,16H,5-7,9H2,1-2H3,(H2,13,14,17).
What are the key properties of 1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea has a molecular weight of 239.32 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea is sourced from PubChem (CID 111474130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).