1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea

C17H21N3O3 — CID 126425796

IUPAC1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea
SMILESCN(C[C@@H]1COCCO1)C(=O)NCc1ccnc2ccccc12
InChIInChI=1S/C17H21N3O3/c1-20(11-14-12-22-8-9-23-14)17(21)19-10-13-6-7-18-16-5-3-2-4-15(13)16/h2-7,14H,8-12H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyDOHOVBMWSHGHKO-CQSZACIVSA-N
MW315.37 g/mol
LogP1.79
Rot. Bonds4

About 1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea

1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea (PubChem CID 126425796) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea
PubChem CID126425796
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea
SMILESCN(C[C@@H]1COCCO1)C(=O)NCc1ccnc2ccccc12
InChIInChI=1S/C17H21N3O3/c1-20(11-14-12-22-8-9-23-14)17(21)19-10-13-6-7-18-16-5-3-2-4-15(13)16/h2-7,14H,8-12H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyDOHOVBMWSHGHKO-CQSZACIVSA-N
XLogP1.79
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 29115615
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea
CID 126448234
N-(1,4-dioxan-2-ylmethyl)-N-methyl-3,3-diphenylpropanamide
CID 86286846
1-(oxolan-3-yl)-N-(quinolin-4-ylmethyl)methanamine
CID 63852262
6-amino-N-(1,4-dioxan-2-ylmethyl)-N-methylpyridine-2-carboxamide
CID 86285322
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-methyl-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
CID 26279594
1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea
CID 97109220
3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea
CID 125176934
2-[2-hydroxyethyl(methyl)amino]-N-(quinolin-4-ylmethyl)acetamide
CID 91795310
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 97041010
N,N-dimethyl-2-(quinolin-4-ylmethylamino)acetamide
CID 63850713
1-(1,3-dioxolan-2-yl)-3-quinolin-4-ylpropan-2-one
CID 103543731

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea?
The IUPAC name of 1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea (CID 126425796) is 1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea.
What is the SMILES notation for 1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea?
The canonical SMILES for 1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea is CN(C[C@@H]1COCCO1)C(=O)NCc1ccnc2ccccc12.
What is the InChIKey of 1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea?
The InChIKey is DOHOVBMWSHGHKO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-20(11-14-12-22-8-9-23-14)17(21)19-10-13-6-7-18-16-5-3-2-4-15(13)16/h2-7,14H,8-12H2,1H3,(H,19,21)/t14-/m1/s1.
What are the key properties of 1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea?
1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea has a molecular weight of 315.37 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea is sourced from PubChem (CID 126425796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).