3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea

C27H31N3O3 — CID 42697904

IUPAC3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea
SMILESCc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H31N3O3/c1-22-8-5-6-13-26(22)28-27(31)30(15-14-29-16-18-32-19-17-29)21-23-9-7-12-25(20-23)33-24-10-3-2-4-11-24/h2-13,20H,14-19,21H2,1H3,(H,28,31)
InChIKeyQSNJXDHHTJUELU-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.15
Rot. Bonds8

About 3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea

3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea (PubChem CID 42697904) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea
PubChem CID42697904
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea
SMILESCc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H31N3O3/c1-22-8-5-6-13-26(22)28-27(31)30(15-14-29-16-18-32-19-17-29)21-23-9-7-12-25(20-23)33-24-10-3-2-4-11-24/h2-13,20H,14-19,21H2,1H3,(H,28,31)
InChIKeyQSNJXDHHTJUELU-UHFFFAOYSA-N
XLogP5.15
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-difluorophenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42697900
3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42697897
3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42701220
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42701222
N-(2-morpholin-4-ylethyl)-N-[(3-phenoxyphenyl)methyl]pentanamide
CID 42697864
1-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42695927
N-(3-morpholin-4-ylpropyl)-N-[(3-phenoxyphenyl)methyl]butanamide
CID 42701309
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 42701638
1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703394
3-benzyl-1-[(3-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)urea
CID 110670133
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42723901
3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 42708434

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea?
The IUPAC name of 3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea (CID 42697904) is 3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea.
What is the SMILES notation for 3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea?
The canonical SMILES for 3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea is Cc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea?
The InChIKey is QSNJXDHHTJUELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-22-8-5-6-13-26(22)28-27(31)30(15-14-29-16-18-32-19-17-29)21-23-9-7-12-25(20-23)33-24-10-3-2-4-11-24/h2-13,20H,14-19,21H2,1H3,(H,28,31).
What are the key properties of 3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea?
3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea has a molecular weight of 445.56 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea is sourced from PubChem (CID 42697904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).