1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea

C22H29N3O4 — CID 47012803

IUPAC1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea
SMILESCOc1ccc(C(CNC(=O)NCc2ccccc2)N2CCOCC2)cc1OC
InChIInChI=1S/C22H29N3O4/c1-27-20-9-8-18(14-21(20)28-2)19(25-10-12-29-13-11-25)16-24-22(26)23-15-17-6-4-3-5-7-17/h3-9,14,19H,10-13,15-16H2,1-2H3,(H2,23,24,26)
InChIKeyJIOHKVSSMYGPKX-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.58
Rot. Bonds8

About 1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea

1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea (PubChem CID 47012803) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea
PubChem CID47012803
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea
SMILESCOc1ccc(C(CNC(=O)NCc2ccccc2)N2CCOCC2)cc1OC
InChIInChI=1S/C22H29N3O4/c1-27-20-9-8-18(14-21(20)28-2)19(25-10-12-29-13-11-25)16-24-22(26)23-15-17-6-4-3-5-7-17/h3-9,14,19H,10-13,15-16H2,1-2H3,(H2,23,24,26)
InChIKeyJIOHKVSSMYGPKX-UHFFFAOYSA-N
XLogP2.58
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-phenylpropanamide
CID 25487273
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-(2-methylphenyl)acetamide
CID 51200983
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2,2,2-trifluoroacetamide
CID 52536756
2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 110953926
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-(1H-indol-3-yl)acetamide
CID 46517704
1-[(1-methylpyrrol-3-yl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)urea
CID 71980803
1-[(4-chlorophenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)urea
CID 42890774
1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)urea
CID 42890407
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylbenzamide
CID 25484973
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 29360681
3-amino-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]benzamide
CID 119830154
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111312923

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea?
The IUPAC name of 1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea (CID 47012803) is 1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea?
The canonical SMILES for 1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea is COc1ccc(C(CNC(=O)NCc2ccccc2)N2CCOCC2)cc1OC.
What is the InChIKey of 1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea?
The InChIKey is JIOHKVSSMYGPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-27-20-9-8-18(14-21(20)28-2)19(25-10-12-29-13-11-25)16-24-22(26)23-15-17-6-4-3-5-7-17/h3-9,14,19H,10-13,15-16H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea?
1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea has a molecular weight of 399.49 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea is sourced from PubChem (CID 47012803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).