1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea

C22H30N2O5 — CID 52512412

IUPAC1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea
SMILESCOCCOc1ccc([C@@H](C)NC(=O)NCc2ccc([C@H](C)O)cc2)cc1OC
InChIInChI=1S/C22H30N2O5/c1-15(19-9-10-20(21(13-19)28-4)29-12-11-27-3)24-22(26)23-14-17-5-7-18(8-6-17)16(2)25/h5-10,13,15-16,25H,11-12,14H2,1-4H3,(H2,23,24,26)/t15-,16+/m1/s1
InChIKeyACLYSZOEXWBVGH-CVEARBPZSA-N
MW402.49 g/mol
LogP3.33
Rot. Bonds10

About 1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea

1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea (PubChem CID 52512412) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea
PubChem CID52512412
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea
SMILESCOCCOc1ccc([C@@H](C)NC(=O)NCc2ccc([C@H](C)O)cc2)cc1OC
InChIInChI=1S/C22H30N2O5/c1-15(19-9-10-20(21(13-19)28-4)29-12-11-27-3)24-22(26)23-14-17-5-7-18(8-6-17)16(2)25/h5-10,13,15-16,25H,11-12,14H2,1-4H3,(H2,23,24,26)/t15-,16+/m1/s1
InChIKeyACLYSZOEXWBVGH-CVEARBPZSA-N
XLogP3.33
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.33
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

1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea
CID 52507874
1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 55809027
1-ethyl-3-[(1R)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]urea
CID 94192184
1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 60541277
2,6-difluoro-N-[(1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]benzamide
CID 51954351
1-[1-(3,4-difluorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51274117
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3,5-dimethylbenzamide
CID 55748439
3-amino-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]butanamide
CID 119722964
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methoxyphenoxy)methyl]urea
CID 108892136
1-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94031272
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-sulfamoylphenyl)acetamide
CID 56511204
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 55748572

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea?
The IUPAC name of 1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea (CID 52512412) is 1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea.
What is the SMILES notation for 1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea?
The canonical SMILES for 1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea is COCCOc1ccc([C@@H](C)NC(=O)NCc2ccc([C@H](C)O)cc2)cc1OC.
What is the InChIKey of 1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea?
The InChIKey is ACLYSZOEXWBVGH-CVEARBPZSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-15(19-9-10-20(21(13-19)28-4)29-12-11-27-3)24-22(26)23-14-17-5-7-18(8-6-17)16(2)25/h5-10,13,15-16,25H,11-12,14H2,1-4H3,(H2,23,24,26)/t15-,16+/m1/s1.
What are the key properties of 1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea?
1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea has a molecular weight of 402.49 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 52512412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).