3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

C23H35N3O4 — CID 100859036

IUPAC3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESC[C@@H]1CN(c2ccccc2NC(=O)N(C[C@H]2CCCO2)C[C@@H]2CCCO2)C[C@H](C)O1
InChIInChI=1S/C23H35N3O4/c1-17-13-25(14-18(2)30-17)22-10-4-3-9-21(22)24-23(27)26(15-19-7-5-11-28-19)16-20-8-6-12-29-20/h3-4,9-10,17-20H,5-8,11-16H2,1-2H3,(H,24,27)/t17-,18+,19-,20+
InChIKeyZDFVIULGOCFCES-FGYAAKKASA-N
MW417.55 g/mol
LogP3.49
Rot. Bonds6

About 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 100859036) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID100859036
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESC[C@@H]1CN(c2ccccc2NC(=O)N(C[C@H]2CCCO2)C[C@@H]2CCCO2)C[C@H](C)O1
InChIInChI=1S/C23H35N3O4/c1-17-13-25(14-18(2)30-17)22-10-4-3-9-21(22)24-23(27)26(15-19-7-5-11-28-19)16-20-8-6-12-29-20/h3-4,9-10,17-20H,5-8,11-16H2,1-2H3,(H,24,27)/t17-,18+,19-,20+
InChIKeyZDFVIULGOCFCES-FGYAAKKASA-N
XLogP3.49
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 124729841
1-(cyclopropylmethyl)-3-[2-(2,6-dimethylmorpholin-4-yl)phenyl]urea
CID 51085659
3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 100856435
3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
CID 52504290
(2S)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methylmorpholine-4-carboxamide
CID 94154647
2-[2-[[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]sulfanylacetamide
CID 95310626
1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea
CID 131892608
1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-quinolin-8-ylurea
CID 95152122
1-benzyl-3-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)urea
CID 47070305
3-[2-[[cyclopropylmethyl(oxolan-2-ylmethyl)carbamoyl]amino]phenyl]-N,N-dimethylpropanamide
CID 74251491
3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95597649
1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 28815482

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 100859036) is 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is C[C@@H]1CN(c2ccccc2NC(=O)N(C[C@H]2CCCO2)C[C@@H]2CCCO2)C[C@H](C)O1.
What is the InChIKey of 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is ZDFVIULGOCFCES-FGYAAKKASA-N. The full InChI is InChI=1S/C23H35N3O4/c1-17-13-25(14-18(2)30-17)22-10-4-3-9-21(22)24-23(27)26(15-19-7-5-11-28-19)16-20-8-6-12-29-20/h3-4,9-10,17-20H,5-8,11-16H2,1-2H3,(H,24,27)/t17-,18+,19-,20+.
What are the key properties of 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 417.55 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 100859036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).