1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride

C22H31ClN2O3 — CID 55589906

IUPAC1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride
SMILESCOc1ccc(OC)c(C(C)NC(=O)NC(CC(C)C)c2ccccc2)c1.Cl
InChIInChI=1S/C22H30N2O3.ClH/c1-15(2)13-20(17-9-7-6-8-10-17)24-22(25)23-16(3)19-14-18(26-4)11-12-21(19)27-5;/h6-12,14-16,20H,13H2,1-5H3,(H2,23,24,25);1H
InChIKeyLDENYHZZTCMQEX-UHFFFAOYSA-N
MW406.95 g/mol
LogP5.27
Rot. Bonds8

About 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride (PubChem CID 55589906) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride
PubChem CID55589906
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride
SMILESCOc1ccc(OC)c(C(C)NC(=O)NC(CC(C)C)c2ccccc2)c1.Cl
InChIInChI=1S/C22H30N2O3.ClH/c1-15(2)13-20(17-9-7-6-8-10-17)24-22(25)23-16(3)19-14-18(26-4)11-12-21(19)27-5;/h6-12,14-16,20H,13H2,1-5H3,(H2,23,24,25);1H
InChIKeyLDENYHZZTCMQEX-UHFFFAOYSA-N
XLogP5.27
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.95
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-3,3-diphenylpropanamide
CID 85019951
1-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895772
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide
CID 94056542
2-anilino-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 119691812
1-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylurea
CID 92685488
1-(2,5-dimethoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 40636303
1-(2,5-dimethoxyphenyl)-3-[(1R)-1-phenylethyl]urea
CID 40636304
1-(2-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]urea
CID 100747414
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 9477708
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51207601
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 38002269

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride (CID 55589906) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride is COc1ccc(OC)c(C(C)NC(=O)NC(CC(C)C)c2ccccc2)c1.Cl.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride?
The InChIKey is LDENYHZZTCMQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3.ClH/c1-15(2)13-20(17-9-7-6-8-10-17)24-22(25)23-16(3)19-14-18(26-4)11-12-21(19)27-5;/h6-12,14-16,20H,13H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride?
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride has a molecular weight of 406.95 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride is sourced from PubChem (CID 55589906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).