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

C19H29N3O3 — CID 100856435

IUPAC3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESC[C@@H]1CN(c2ccc(NC(=O)N(C)C[C@H]3CCCO3)cc2)C[C@H](C)O1
InChIInChI=1S/C19H29N3O3/c1-14-11-22(12-15(2)25-14)17-8-6-16(7-9-17)20-19(23)21(3)13-18-5-4-10-24-18/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,20,23)/t14-,15+,18-/m1/s1
InChIKeyDJXALTMFPNHNFG-RVKKMQEKSA-N
MW347.46 g/mol
LogP2.94
Rot. Bonds4

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

3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 100856435) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID100856435
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESC[C@@H]1CN(c2ccc(NC(=O)N(C)C[C@H]3CCCO3)cc2)C[C@H](C)O1
InChIInChI=1S/C19H29N3O3/c1-14-11-22(12-15(2)25-14)17-8-6-16(7-9-17)20-19(23)21(3)13-18-5-4-10-24-18/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,20,23)/t14-,15+,18-/m1/s1
InChIKeyDJXALTMFPNHNFG-RVKKMQEKSA-N
XLogP2.94
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-[[(2S)-oxolan-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 95597644
1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 124572395
1-methyl-1-(oxan-2-ylmethyl)-3-(4-pyrazol-1-ylphenyl)urea
CID 118786796
N-tert-butyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]benzamide
CID 94818819
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61433968
4-acetamido-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 110745427
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
1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95568822
3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 51108212
3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61174521
5-hydroxy-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]benzoic acid
CID 61435976
5-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63158181

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea (CID 100856435) is 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea is C[C@@H]1CN(c2ccc(NC(=O)N(C)C[C@H]3CCCO3)cc2)C[C@H](C)O1.
What is the InChIKey of 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is DJXALTMFPNHNFG-RVKKMQEKSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-14-11-22(12-15(2)25-14)17-8-6-16(7-9-17)20-19(23)21(3)13-18-5-4-10-24-18/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,20,23)/t14-,15+,18-/m1/s1.
What are the key properties of 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea?
3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 347.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 100856435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).