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

C16H29N3O2 — CID 111508300

IUPAC1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
SMILESCC(O)CC(C)CNC(=O)NC(C)CCc1cccn1C
InChIInChI=1S/C16H29N3O2/c1-12(10-14(3)20)11-17-16(21)18-13(2)7-8-15-6-5-9-19(15)4/h5-6,9,12-14,20H,7-8,10-11H2,1-4H3,(H2,17,18,21)
InChIKeyPEISSPPXXRXDRY-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.05
Rot. Bonds8

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

1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea (PubChem CID 111508300) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
PubChem CID111508300
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
SMILESCC(O)CC(C)CNC(=O)NC(C)CCc1cccn1C
InChIInChI=1S/C16H29N3O2/c1-12(10-14(3)20)11-17-16(21)18-13(2)7-8-15-6-5-9-19(15)4/h5-6,9,12-14,20H,7-8,10-11H2,1-4H3,(H2,17,18,21)
InChIKeyPEISSPPXXRXDRY-UHFFFAOYSA-N
XLogP2.05
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxyethyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 111474130
1-(1-hydroxy-4-methylpentan-3-yl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 111508276
1-[(2-methylpyrimidin-4-yl)methyl]-3-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 96518467
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-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea
CID 111455070
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
1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 71991764
3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide
CID 124592923
1-[1-(2-methylcyclopropyl)-5-oxopyrrolidin-3-yl]-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 71924001
N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
CID 97349552
(2R)-2-(hydroxymethyl)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyrrolidine-1-carboxamide
CID 124505467

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea (CID 111508300) is 1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea is CC(O)CC(C)CNC(=O)NC(C)CCc1cccn1C.
What is the InChIKey of 1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
The InChIKey is PEISSPPXXRXDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-12(10-14(3)20)11-17-16(21)18-13(2)7-8-15-6-5-9-19(15)4/h5-6,9,12-14,20H,7-8,10-11H2,1-4H3,(H2,17,18,21).
What are the key properties of 1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea has a molecular weight of 295.43 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea is sourced from PubChem (CID 111508300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).