1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea

C22H27N3O5 — CID 56774934

IUPAC1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea
SMILESCCOCCN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H27N3O5/c1-2-29-13-12-25-19(14-30-15-20(25)26)21(27)16-8-10-18(11-9-16)24-22(28)23-17-6-4-3-5-7-17/h3-11,19,21,27H,2,12-15H2,1H3,(H2,23,24,28)/t19-,21-/m1/s1
InChIKeyXONXFVXYDUECQM-TZIWHRDSSA-N
MW413.47 g/mol
LogP2.63
Rot. Bonds8

About 1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea

1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea (PubChem CID 56774934) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea
PubChem CID56774934
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea
SMILESCCOCCN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H27N3O5/c1-2-29-13-12-25-19(14-30-15-20(25)26)21(27)16-8-10-18(11-9-16)24-22(28)23-17-6-4-3-5-7-17/h3-11,19,21,27H,2,12-15H2,1H3,(H2,23,24,28)/t19-,21-/m1/s1
InChIKeyXONXFVXYDUECQM-TZIWHRDSSA-N
XLogP2.63
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-2-ethylbutanamide
CID 56774911
N-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-2-methoxybenzamide
CID 56774920
N-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]furan-2-carboxamide
CID 56774918
N-[4-[(R)-[(3R)-4-ethyl-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]cyclobutanecarboxamide
CID 56774563
2-ethyl-N-[4-[(R)-hydroxy-[(3R)-4-[(2-methoxyphenyl)methyl]-5-oxomorpholin-3-yl]methyl]phenyl]butanamide
CID 56774738
N-[4-[(R)-[(3R)-4-(cyclohexylmethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]cyclobutanecarboxamide
CID 56774633
N-[4-[(R)-[(3R)-4-ethyl-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 56774566
N-[4-[(R)-[(3R)-4-[(2-fluorophenyl)methyl]-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]benzamide
CID 56774641
N-[4-[(R)-hydroxy-[(3R)-4-[(2-methoxyphenyl)methyl]-5-oxomorpholin-3-yl]methyl]phenyl]-2-methoxyacetamide
CID 56774749
N-[4-[(R)-[(3R)-4-(cyclopropylmethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-2-thiophen-2-ylacetamide
CID 138990889
N-[4-[(R)-hydroxy-[(3R)-4-[(2-methoxyphenyl)methyl]-5-oxomorpholin-3-yl]methyl]phenyl]-3,3-dimethylbutanamide
CID 56774739
N-[4-[(R)-[(3R)-4-(cyclohexylmethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]furan-2-carboxamide
CID 56774627

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea (CID 56774934) is 1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea is CCOCCN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea?
The InChIKey is XONXFVXYDUECQM-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-2-29-13-12-25-19(14-30-15-20(25)26)21(27)16-8-10-18(11-9-16)24-22(28)23-17-6-4-3-5-7-17/h3-11,19,21,27H,2,12-15H2,1H3,(H2,23,24,28)/t19-,21-/m1/s1.
What are the key properties of 1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea?
1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea has a molecular weight of 413.47 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 56774934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).