3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea

C20H31N3O2 — CID 84597365

IUPAC3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea
SMILESC=C(C)CN(C)C(=O)NCc1ccc(CN2CC(C)OC(C)C2)cc1
InChIInChI=1S/C20H31N3O2/c1-15(2)11-22(5)20(24)21-10-18-6-8-19(9-7-18)14-23-12-16(3)25-17(4)13-23/h6-9,16-17H,1,10-14H2,2-5H3,(H,21,24)
InChIKeyKPOYTSUONUNJDZ-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.01
Rot. Bonds6

About 3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea

3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea (PubChem CID 84597365) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea.

Molecular Properties

Compound Name3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea
PubChem CID84597365
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea
SMILESC=C(C)CN(C)C(=O)NCc1ccc(CN2CC(C)OC(C)C2)cc1
InChIInChI=1S/C20H31N3O2/c1-15(2)11-22(5)20(24)21-10-18-6-8-19(9-7-18)14-23-12-16(3)25-17(4)13-23/h6-9,16-17H,1,10-14H2,2-5H3,(H,21,24)
InChIKeyKPOYTSUONUNJDZ-UHFFFAOYSA-N
XLogP3.01
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopropyl(methyl)amino]-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]acetamide
CID 60503915
4-(dimethylamino)-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]benzamide
CID 46417014
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]ethanamine
CID 104960940
3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-methylamino]propanoic acid
CID 119362913
3-cyclopentyl-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propanamide
CID 46449436
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 46417237
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)propanamide
CID 55637143
(2S,5R)-5-(aminomethyl)-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]oxolane-2-carboxamide
CID 120797858
4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-methoxy-N-methylbenzamide
CID 171572082
3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758638
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine
CID 104960962
3-amino-N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]pyrazine-2-carboxamide
CID 51940382

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea?
The IUPAC name of 3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea (CID 84597365) is 3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea.
What is the SMILES notation for 3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea?
The canonical SMILES for 3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea is C=C(C)CN(C)C(=O)NCc1ccc(CN2CC(C)OC(C)C2)cc1.
What is the InChIKey of 3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea?
The InChIKey is KPOYTSUONUNJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15(2)11-22(5)20(24)21-10-18-6-8-19(9-7-18)14-23-12-16(3)25-17(4)13-23/h6-9,16-17H,1,10-14H2,2-5H3,(H,21,24).
What are the key properties of 3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea?
3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea has a molecular weight of 345.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea is sourced from PubChem (CID 84597365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).