1-(4-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea

C12H26N2O3 — CID 111455070

IUPAC1-(4-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea
SMILESCOCCC(C)NC(=O)NCC(C)CC(C)O
InChIInChI=1S/C12H26N2O3/c1-9(7-11(3)15)8-13-12(16)14-10(2)5-6-17-4/h9-11,15H,5-8H2,1-4H3,(H2,13,14,16)
InChIKeyTWVHYKLDFLVWDV-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.12
Rot. Bonds8

About 1-(4-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea

1-(4-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea (PubChem CID 111455070) has the molecular formula C12H26N2O3 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea
PubChem CID111455070
Molecular FormulaC12H26N2O3
Molecular Weight246.35 g/mol
Exact Mass246.19
IUPAC Name1-(4-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea
SMILESCOCCC(C)NC(=O)NCC(C)CC(C)O
InChIInChI=1S/C12H26N2O3/c1-9(7-11(3)15)8-13-12(16)14-10(2)5-6-17-4/h9-11,15H,5-8H2,1-4H3,(H2,13,14,16)
InChIKeyTWVHYKLDFLVWDV-UHFFFAOYSA-N
XLogP1.12
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115601463
3-(4-methoxybutan-2-ylcarbamoylamino)propanoic acid
CID 64605721
2-methoxy-N-(4-methoxybutan-2-yl)acetamide
CID 62612246
1-(4-hydroxy-2-methylpentyl)-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 111508300
1-(4-hydroxy-2-methylpentyl)-3-(4-methylpentyl)urea
CID 111454397
1-[(2R)-2-hydroxy-2-naphthalen-2-ylethyl]-3-[(2S)-4-methoxybutan-2-yl]urea
CID 95190317
N-(4-methoxybutan-2-yl)-2-methylpropanamide
CID 62613401
(2R)-2-[(3-methoxy-2-methylpropyl)carbamoylamino]propanoic acid
CID 78979081
3-hydroxy-4-(4-methoxybutan-2-ylamino)butanoic acid
CID 103254890
1-(4-hydroxy-2-methylpentyl)-3-[[2-(methoxymethyl)phenyl]methyl]urea
CID 111454390
1-(3,5-dimethoxyphenyl)-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea
CID 95635554
4-[2-(4-methoxybutan-2-ylcarbamoylamino)ethyl]-5-methylhexanoic acid
CID 64604896

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea?
The IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea (CID 111455070) is 1-(4-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea?
The canonical SMILES for 1-(4-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea is COCCC(C)NC(=O)NCC(C)CC(C)O.
What is the InChIKey of 1-(4-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea?
The InChIKey is TWVHYKLDFLVWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3/c1-9(7-11(3)15)8-13-12(16)14-10(2)5-6-17-4/h9-11,15H,5-8H2,1-4H3,(H2,13,14,16).
What are the key properties of 1-(4-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea?
1-(4-hydroxy-2-methylpentyl)-3-(4-methoxybutan-2-yl)urea has a molecular weight of 246.35 g/mol, XLogP of 1.12, 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-methoxybutan-2-yl)urea is sourced from PubChem (CID 111455070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).