3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide

C18H27N3O4 — CID 125156806

IUPAC3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide
SMILESCc1c(NC(=O)NC[C@@H]2COCCO2)cccc1C(=O)NCC(C)C
InChIInChI=1S/C18H27N3O4/c1-12(2)9-19-17(22)15-5-4-6-16(13(15)3)21-18(23)20-10-14-11-24-7-8-25-14/h4-6,12,14H,7-11H2,1-3H3,(H,19,22)(H2,20,21,23)/t14-/m1/s1
InChIKeyOXWCZICEWAGVDT-CQSZACIVSA-N
MW349.43 g/mol
LogP1.92
Rot. Bonds6

About 3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide

3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide (PubChem CID 125156806) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide
PubChem CID125156806
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide
SMILESCc1c(NC(=O)NC[C@@H]2COCCO2)cccc1C(=O)NCC(C)C
InChIInChI=1S/C18H27N3O4/c1-12(2)9-19-17(22)15-5-4-6-16(13(15)3)21-18(23)20-10-14-11-24-7-8-25-14/h4-6,12,14H,7-11H2,1-3H3,(H,19,22)(H2,20,21,23)/t14-/m1/s1
InChIKeyOXWCZICEWAGVDT-CQSZACIVSA-N
XLogP1.92
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide
CID 82829560
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea
CID 125163671
1-(1,4-dioxan-2-ylmethyl)-3-(2-methylquinolin-5-yl)urea
CID 118763416
N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908963
4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61209023
3-formamido-2-methyl-N-(2-methylpropyl)benzamide
CID 168651028
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea
CID 94652918
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 94652752
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 94652754
5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid
CID 62073843
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(2-phenoxyethoxy)phenyl]urea
CID 125167190
N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
CID 178150014

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide (CID 125156806) is 3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide is Cc1c(NC(=O)NC[C@@H]2COCCO2)cccc1C(=O)NCC(C)C.
What is the InChIKey of 3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide?
The InChIKey is OXWCZICEWAGVDT-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12(2)9-19-17(22)15-5-4-6-16(13(15)3)21-18(23)20-10-14-11-24-7-8-25-14/h4-6,12,14H,7-11H2,1-3H3,(H,19,22)(H2,20,21,23)/t14-/m1/s1.
What are the key properties of 3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide?
3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide has a molecular weight of 349.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 125156806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).