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

C21H27N3O3 — CID 94154697

IUPAC3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
SMILESC[C@@H]1CN(c2ccccc2NC(=O)N(C)Cc2ccccc2O)C[C@H](C)O1
InChIInChI=1S/C21H27N3O3/c1-15-12-24(13-16(2)27-15)19-10-6-5-9-18(19)22-21(26)23(3)14-17-8-4-7-11-20(17)25/h4-11,15-16,25H,12-14H2,1-3H3,(H,22,26)/t15-,16+
InChIKeyVRDRHNMRTAXHPW-IYBDPMFKSA-N
MW369.47 g/mol
LogP3.67
Rot. Bonds4

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

3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea (PubChem CID 94154697) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
PubChem CID94154697
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
SMILESC[C@@H]1CN(c2ccccc2NC(=O)N(C)Cc2ccccc2O)C[C@H](C)O1
InChIInChI=1S/C21H27N3O3/c1-15-12-24(13-16(2)27-15)19-10-6-5-9-18(19)22-21(26)23(3)14-17-8-4-7-11-20(17)25/h4-11,15-16,25H,12-14H2,1-3H3,(H,22,26)/t15-,16+
InChIKeyVRDRHNMRTAXHPW-IYBDPMFKSA-N
XLogP3.67
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(4-hydroxyphenyl)urea
CID 124618726
1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-propylurea
CID 94154582
1-(cyclopropylmethyl)-3-[2-(2,6-dimethylmorpholin-4-yl)phenyl]urea
CID 51085659
1-[(2R)-3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]urea
CID 98800991
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
N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-ethylsulfonylacetamide
CID 94469385
3-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1-(furan-2-ylmethyl)-1-methylurea
CID 94147785
3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[(1R)-1-(5-methylthiophen-2-yl)ethyl]urea
CID 94154703
N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[(2R)-2-hydroxypropyl]oxamide
CID 94444100
1-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-3-(3-methoxypropyl)urea
CID 51085655
N-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-3,4,4-trimethylpentanamide
CID 86901306
(E)-N-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-3-phenylprop-2-enamide
CID 60533436

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea (CID 94154697) is 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea is C[C@@H]1CN(c2ccccc2NC(=O)N(C)Cc2ccccc2O)C[C@H](C)O1.
What is the InChIKey of 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
The InChIKey is VRDRHNMRTAXHPW-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-12-24(13-16(2)27-15)19-10-6-5-9-18(19)22-21(26)23(3)14-17-8-4-7-11-20(17)25/h4-11,15-16,25H,12-14H2,1-3H3,(H,22,26)/t15-,16+.
What are the key properties of 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea has a molecular weight of 369.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 94154697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).