1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea

C16H24N2O3 — CID 167920742

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea
SMILESCc1cc(C)c(CNC(=O)NCC2COCCO2)c(C)c1
InChIInChI=1S/C16H24N2O3/c1-11-6-12(2)15(13(3)7-11)9-18-16(19)17-8-14-10-20-4-5-21-14/h6-7,14H,4-5,8-10H2,1-3H3,(H2,17,18,19)
InChIKeyGCHKTGQFZWTSJY-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.83
Rot. Bonds4

About 1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea

1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea (PubChem CID 167920742) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea
PubChem CID167920742
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea
SMILESCc1cc(C)c(CNC(=O)NCC2COCCO2)c(C)c1
InChIInChI=1S/C16H24N2O3/c1-11-6-12(2)15(13(3)7-11)9-18-16(19)17-8-14-10-20-4-5-21-14/h6-7,14H,4-5,8-10H2,1-3H3,(H2,17,18,19)
InChIKeyGCHKTGQFZWTSJY-UHFFFAOYSA-N
XLogP1.83
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
CID 97012059
N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
CID 178150014
4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61209023
ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
CID 94653303
N-(1,4-dioxan-2-ylmethyl)-5-methyl-2-(methylamino)benzamide
CID 62510212
N-(1,4-dioxan-2-ylmethyl)-2-hydrazinyl-5-methylbenzamide
CID 62509083
2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid
CID 61209591
4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid
CID 61208436
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea
CID 95152224
N-(1,4-dioxan-2-ylmethyl)-2-hydrazinyl-2-oxoacetamide
CID 61023976
(2,4,6-trimethylphenyl)methylcarbamic acid
CID 67124074
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 94652752

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea (CID 167920742) is 1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea is Cc1cc(C)c(CNC(=O)NCC2COCCO2)c(C)c1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea?
The InChIKey is GCHKTGQFZWTSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-6-12(2)15(13(3)7-11)9-18-16(19)17-8-14-10-20-4-5-21-14/h6-7,14H,4-5,8-10H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea?
1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea has a molecular weight of 292.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea is sourced from PubChem (CID 167920742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).