1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea

C15H23N3O4 — CID 95152224

IUPAC1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea
SMILESCCCOc1ncccc1CNC(=O)NC[C@H]1COCCO1
InChIInChI=1S/C15H23N3O4/c1-2-6-22-14-12(4-3-5-16-14)9-17-15(19)18-10-13-11-20-7-8-21-13/h3-5,13H,2,6-11H2,1H3,(H2,17,18,19)/t13-/m0/s1
InChIKeyMBHCMJFMVPFEKK-ZDUSSCGKSA-N
MW309.37 g/mol
LogP1.09
Rot. Bonds7

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

1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea (PubChem CID 95152224) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea
PubChem CID95152224
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea
SMILESCCCOc1ncccc1CNC(=O)NC[C@H]1COCCO1
InChIInChI=1S/C15H23N3O4/c1-2-6-22-14-12(4-3-5-16-14)9-17-15(19)18-10-13-11-20-7-8-21-13/h3-5,13H,2,6-11H2,1H3,(H2,17,18,19)/t13-/m0/s1
InChIKeyMBHCMJFMVPFEKK-ZDUSSCGKSA-N
XLogP1.09
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 167920742
1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
CID 97012059
2-(1,3-dihydroisoindol-2-yl)-N-[(2-propoxy-3-pyridinyl)methyl]acetamide
CID 71844910
1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2-propan-2-yloxy-3-pyridinyl)methyl]urea
CID 94215493
2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111139520
N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide
CID 146125094
(4R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 126840794
2-(3-bromophenyl)-N-[(2-propoxy-3-pyridinyl)methyl]acetamide
CID 60616135
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(2-phenoxyethoxy)phenyl]urea
CID 125167190
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide
CID 82829560
ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
CID 94653303
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
CID 94027737

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea (CID 95152224) is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea is CCCOc1ncccc1CNC(=O)NC[C@H]1COCCO1.
What is the InChIKey of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea?
The InChIKey is MBHCMJFMVPFEKK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-2-6-22-14-12(4-3-5-16-14)9-17-15(19)18-10-13-11-20-7-8-21-13/h3-5,13H,2,6-11H2,1H3,(H2,17,18,19)/t13-/m0/s1.
What are the key properties of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea?
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea has a molecular weight of 309.37 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(2-propoxy-3-pyridinyl)methyl]urea is sourced from PubChem (CID 95152224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).