1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea

C16H19N3O3 — CID 125163671

IUPAC1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea
SMILESCc1ccc2c(NC(=O)NC[C@H]3COCCO3)cccc2n1
InChIInChI=1S/C16H19N3O3/c1-11-5-6-13-14(18-11)3-2-4-15(13)19-16(20)17-9-12-10-21-7-8-22-12/h2-6,12H,7-10H2,1H3,(H2,17,19,20)/t12-/m0/s1
InChIKeyQWNMYZFFODGCKH-LBPRGKRZSA-N
MW301.35 g/mol
LogP2.08
Rot. Bonds3

About 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea

1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea (PubChem CID 125163671) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea
PubChem CID125163671
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea
SMILESCc1ccc2c(NC(=O)NC[C@H]3COCCO3)cccc2n1
InChIInChI=1S/C16H19N3O3/c1-11-5-6-13-14(18-11)3-2-4-15(13)19-16(20)17-9-12-10-21-7-8-22-12/h2-6,12H,7-10H2,1H3,(H2,17,19,20)/t12-/m0/s1
InChIKeyQWNMYZFFODGCKH-LBPRGKRZSA-N
XLogP2.08
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,4-dioxan-2-ylmethyl)-3-(2-methylquinolin-5-yl)urea
CID 118763416
1-(2-methylquinolin-5-yl)-3-[4-(oxolan-2-yl)butyl]urea
CID 72895591
4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61209023
3-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-2-methyl-N-(2-methylpropyl)benzamide
CID 125156806
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(2-phenoxyethoxy)phenyl]urea
CID 125167190
1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
CID 125157213
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea
CID 94652918
4-methyl-N-(2-methylquinolin-5-yl)-2-oxo-6-(oxolan-3-yl)pyran-3-carboxamide
CID 170510231
5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid
CID 62073843
ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
CID 94653303
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[4-(4-methoxyphenyl)phenyl]urea
CID 125178084
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 94652752

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea?
The IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea (CID 125163671) is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea.
What is the SMILES notation for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea?
The canonical SMILES for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea is Cc1ccc2c(NC(=O)NC[C@H]3COCCO3)cccc2n1.
What is the InChIKey of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea?
The InChIKey is QWNMYZFFODGCKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11-5-6-13-14(18-11)3-2-4-15(13)19-16(20)17-9-12-10-21-7-8-22-12/h2-6,12H,7-10H2,1H3,(H2,17,19,20)/t12-/m0/s1.
What are the key properties of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea?
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea has a molecular weight of 301.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea is sourced from PubChem (CID 125163671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).