3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea

C22H29BrN4O2 — CID 42706414

IUPAC3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea
SMILESCN(C)c1ccc(CN(CCN2CCOCC2)C(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C22H29BrN4O2/c1-25(2)19-9-7-18(8-10-19)17-27(12-11-26-13-15-29-16-14-26)22(28)24-21-6-4-3-5-20(21)23/h3-10H,11-17H2,1-2H3,(H,24,28)
InChIKeyCZEPYWNIZBCABS-UHFFFAOYSA-N
MW461.40 g/mol
LogP3.88
Rot. Bonds7

About 3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea

3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 42706414) has the molecular formula C22H29BrN4O2 and a molecular weight of 461.40 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea
PubChem CID42706414
Molecular FormulaC22H29BrN4O2
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Name3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea
SMILESCN(C)c1ccc(CN(CCN2CCOCC2)C(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C22H29BrN4O2/c1-25(2)19-9-7-18(8-10-19)17-27(12-11-26-13-15-29-16-14-26)22(28)24-21-6-4-3-5-20(21)23/h3-10H,11-17H2,1-2H3,(H,24,28)
InChIKeyCZEPYWNIZBCABS-UHFFFAOYSA-N
XLogP3.88
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42706419
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 42701638
3-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea
CID 42706411
1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea
CID 42701635
N-[[4-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide
CID 42706400
3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42697904
2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 3301442
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42723901
1-[(1-methylpyrrol-2-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea
CID 42707836
1-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42695927
N-[[4-(dimethylamino)phenyl]methyl]-N-(3-morpholin-4-ylpropyl)hexanamide
CID 42701623
N-benzyl-2-[(2-ethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3638124

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea (CID 42706414) is 3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea is CN(C)c1ccc(CN(CCN2CCOCC2)C(=O)Nc2ccccc2Br)cc1.
What is the InChIKey of 3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is CZEPYWNIZBCABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O2/c1-25(2)19-9-7-18(8-10-19)17-27(12-11-26-13-15-29-16-14-26)22(28)24-21-6-4-3-5-20(21)23/h3-10H,11-17H2,1-2H3,(H,24,28).
What are the key properties of 3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea?
3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 461.40 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 42706414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).