1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea

C21H28BrN3O3 — CID 60577065

IUPAC1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
SMILESCOc1ccc(CNC(=O)N(CCN(C)C)Cc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C21H28BrN3O3/c1-24(2)11-12-25(15-16-5-8-18(22)9-6-16)21(26)23-14-17-7-10-19(27-3)20(13-17)28-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,26)
InChIKeyGEWFXUMBRVDZQZ-UHFFFAOYSA-N
MW450.38 g/mol
LogP3.74
Rot. Bonds9

About 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea

1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea (PubChem CID 60577065) has the molecular formula C21H28BrN3O3 and a molecular weight of 450.38 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
PubChem CID60577065
Molecular FormulaC21H28BrN3O3
Molecular Weight450.38 g/mol
Exact Mass449.13
IUPAC Name1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
SMILESCOc1ccc(CNC(=O)N(CCN(C)C)Cc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C21H28BrN3O3/c1-24(2)11-12-25(15-16-5-8-18(22)9-6-16)21(26)23-14-17-7-10-19(27-3)20(13-17)28-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,26)
InChIKeyGEWFXUMBRVDZQZ-UHFFFAOYSA-N
XLogP3.74
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl-[2-(dimethylamino)ethyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 113160440
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(dimethylamino)ethyl]urea
CID 108896807
1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea
CID 108896769
1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea
CID 17430467
1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973334
N-[(4-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylacetamide
CID 9416450
2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62639198
2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28633274
N-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide
CID 108960213
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
1-[(4-bromophenyl)methyl]-1-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea
CID 60543799
4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride
CID 11364861

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea (CID 60577065) is 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea is COc1ccc(CNC(=O)N(CCN(C)C)Cc2ccc(Br)cc2)cc1OC.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea?
The InChIKey is GEWFXUMBRVDZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O3/c1-24(2)11-12-25(15-16-5-8-18(22)9-6-16)21(26)23-14-17-7-10-19(27-3)20(13-17)28-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,26).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea?
1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea has a molecular weight of 450.38 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 60577065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).