1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea

C22H30N2O4 — CID 52507874

IUPAC1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea
SMILESCCOc1ccc([C@H](C)NC(=O)NCc2ccc([C@H](C)O)cc2)cc1OCC
InChIInChI=1S/C22H30N2O4/c1-5-27-20-12-11-19(13-21(20)28-6-2)15(3)24-22(26)23-14-17-7-9-18(10-8-17)16(4)25/h7-13,15-16,25H,5-6,14H2,1-4H3,(H2,23,24,26)/t15-,16-/m0/s1
InChIKeyZPGFHIGYFYLWQV-HOTGVXAUSA-N
MW386.49 g/mol
LogP4.10
Rot. Bonds9

About 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea

1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea (PubChem CID 52507874) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea
PubChem CID52507874
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea
SMILESCCOc1ccc([C@H](C)NC(=O)NCc2ccc([C@H](C)O)cc2)cc1OCC
InChIInChI=1S/C22H30N2O4/c1-5-27-20-12-11-19(13-21(20)28-6-2)15(3)24-22(26)23-14-17-7-9-18(10-8-17)16(4)25/h7-13,15-16,25H,5-6,14H2,1-4H3,(H2,23,24,26)/t15-,16-/m0/s1
InChIKeyZPGFHIGYFYLWQV-HOTGVXAUSA-N
XLogP4.10
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea with MolForge

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Related Compounds

1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea
CID 52512412
1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]urea
CID 55683902
3-(3,4-diethoxyphenyl)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 30389269
2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 3554699
(2R)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide
CID 124885683
(2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide
CID 124885687
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide
CID 7311223
1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 108867649
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)benzamide
CID 8620540
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111297759
N-[1-(3,4-diethoxyphenyl)ethyl]pentanamide
CID 78771296
3-amino-N-[1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 119267772

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea?
The IUPAC name of 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea (CID 52507874) is 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea?
The canonical SMILES for 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea is CCOc1ccc([C@H](C)NC(=O)NCc2ccc([C@H](C)O)cc2)cc1OCC.
What is the InChIKey of 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea?
The InChIKey is ZPGFHIGYFYLWQV-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-5-27-20-12-11-19(13-21(20)28-6-2)15(3)24-22(26)23-14-17-7-9-18(10-8-17)16(4)25/h7-13,15-16,25H,5-6,14H2,1-4H3,(H2,23,24,26)/t15-,16-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea?
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea has a molecular weight of 386.49 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea is sourced from PubChem (CID 52507874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).