1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea

C14H25N3O3 — CID 167909733

IUPAC1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea
SMILESCN1CCCCC(N(C)C(=O)NCC2CCCO2)C1=O
InChIInChI=1S/C14H25N3O3/c1-16-8-4-3-7-12(13(16)18)17(2)14(19)15-10-11-6-5-9-20-11/h11-12H,3-10H2,1-2H3,(H,15,19)
InChIKeyWWPPOCJMHAVEPC-UHFFFAOYSA-N
MW283.37 g/mol
LogP0.82
Rot. Bonds3

About 1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea

1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea (PubChem CID 167909733) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea
PubChem CID167909733
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea
SMILESCN1CCCCC(N(C)C(=O)NCC2CCCO2)C1=O
InChIInChI=1S/C14H25N3O3/c1-16-8-4-3-7-12(13(16)18)17(2)14(19)15-10-11-6-5-9-20-11/h11-12H,3-10H2,1-2H3,(H,15,19)
InChIKeyWWPPOCJMHAVEPC-UHFFFAOYSA-N
XLogP0.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 97261349
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 8713475
(3R)-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 124748940
(3S)-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 124748941
2-[carboxymethyl(oxan-2-ylmethylcarbamoyl)amino]acetic acid
CID 63646163
2-[4-(2-methoxyethyl)-3-oxopiperazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 110282985
4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 29001880
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 29001877
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-pyrrolidin-1-ylmethylidene]amino]acetamide;hydroiodide
CID 111546444
2-[(2S)-2-methylpiperidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 51980847
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 17034856
1-(oxolane-2-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 113003358

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea (CID 167909733) is 1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea is CN1CCCCC(N(C)C(=O)NCC2CCCO2)C1=O.
What is the InChIKey of 1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea?
The InChIKey is WWPPOCJMHAVEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-16-8-4-3-7-12(13(16)18)17(2)14(19)15-10-11-6-5-9-20-11/h11-12H,3-10H2,1-2H3,(H,15,19).
What are the key properties of 1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea?
1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea has a molecular weight of 283.37 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1-methyl-2-oxoazepan-3-yl)-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 167909733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).