1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea

C21H28N2O4 — CID 25489004

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea
SMILESCOc1ccc(CCNC(=O)N[C@H](C)CCc2ccc(O)cc2)cc1OC
InChIInChI=1S/C21H28N2O4/c1-15(4-5-16-6-9-18(24)10-7-16)23-21(25)22-13-12-17-8-11-19(26-2)20(14-17)27-3/h6-11,14-15,24H,4-5,12-13H2,1-3H3,(H2,22,23,25)/t15-/m1/s1
InChIKeyBFKRMUKWDLJFLW-OAHLLOKOSA-N
MW372.47 g/mol
LogP3.27
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea (PubChem CID 25489004) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea
PubChem CID25489004
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea
SMILESCOc1ccc(CCNC(=O)N[C@H](C)CCc2ccc(O)cc2)cc1OC
InChIInChI=1S/C21H28N2O4/c1-15(4-5-16-6-9-18(24)10-7-16)23-21(25)22-13-12-17-8-11-19(26-2)20(14-17)27-3/h6-11,14-15,24H,4-5,12-13H2,1-3H3,(H2,22,23,25)/t15-/m1/s1
InChIKeyBFKRMUKWDLJFLW-OAHLLOKOSA-N
XLogP3.27
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 60577862
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxypropyl)urea
CID 108891349
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea
CID 95282179
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
1-benzhydryl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 41327613
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2-methylphenyl)ethyl]urea
CID 42924612
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
CID 108941786

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea (CID 25489004) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea is COc1ccc(CCNC(=O)N[C@H](C)CCc2ccc(O)cc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea?
The InChIKey is BFKRMUKWDLJFLW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-15(4-5-16-6-9-18(24)10-7-16)23-21(25)22-13-12-17-8-11-19(26-2)20(14-17)27-3/h6-11,14-15,24H,4-5,12-13H2,1-3H3,(H2,22,23,25)/t15-/m1/s1.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea has a molecular weight of 372.47 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea is sourced from PubChem (CID 25489004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).