3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea

C22H30N4O2Se2 — CID 10098789

IUPAC3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea
SMILESC[C@@H](NC(=O)N(C)C)c1ccccc1[Se][Se]c1ccccc1[C@@H](C)NC(=O)N(C)C
InChIInChI=1S/C22H30N4O2Se2/c1-15(23-21(27)25(3)4)17-11-7-9-13-19(17)29-30-20-14-10-8-12-18(20)16(2)24-22(28)26(5)6/h7-16H,1-6H3,(H,23,27)(H,24,28)/t15-,16-/m1/s1
InChIKeyZRBZLXULYJFZCY-HZPDHXFCSA-N
MW540.43 g/mol
LogP1.63
Rot. Bonds7

About 3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea

3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea (PubChem CID 10098789) has the molecular formula C22H30N4O2Se2 and a molecular weight of 540.43 g/mol. Its IUPAC name is 3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea
PubChem CID10098789
Molecular FormulaC22H30N4O2Se2
Molecular Weight540.43 g/mol
Exact Mass542.07
IUPAC Name3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea
SMILESC[C@@H](NC(=O)N(C)C)c1ccccc1[Se][Se]c1ccccc1[C@@H](C)NC(=O)N(C)C
InChIInChI=1S/C22H30N4O2Se2/c1-15(23-21(27)25(3)4)17-11-7-9-13-19(17)29-30-20-14-10-8-12-18(20)16(2)24-22(28)26(5)6/h7-16H,1-6H3,(H,23,27)(H,24,28)/t15-,16-/m1/s1
InChIKeyZRBZLXULYJFZCY-HZPDHXFCSA-N
XLogP1.63
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.43
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-(2-aminophenyl)ethyl]-1,1-dimethylurea
CID 40601139
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CID 130621343
3-benzhydryl-1,1-dimethylurea
CID 2228466
3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122013272
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-[1-(2-methylphenyl)ethyl]propanamide
CID 86919152
1,1-dimethyl-3-[2-[1-(2-methylphenyl)ethylamino]ethyl]urea
CID 83116277
1-methyl-1-[(1R)-1-naphthalen-1-ylethyl]-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 101424575
2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122013382
3-[1-(2-chlorophenyl)ethyl]-1,1-diethylurea
CID 115583154
(2R)-2-(dimethylcarbamoylamino)-2-phenylacetic acid
CID 59166508
2-[1-(2-methylphenyl)ethylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066150
3-[methyl-[1-[1-(2-methylphenyl)ethylamino]-1-oxopropan-2-yl]amino]propanoic acid
CID 119911517

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea (CID 10098789) is 3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea is C[C@@H](NC(=O)N(C)C)c1ccccc1[Se][Se]c1ccccc1[C@@H](C)NC(=O)N(C)C.
What is the InChIKey of 3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea?
The InChIKey is ZRBZLXULYJFZCY-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H30N4O2Se2/c1-15(23-21(27)25(3)4)17-11-7-9-13-19(17)29-30-20-14-10-8-12-18(20)16(2)24-22(28)26(5)6/h7-16H,1-6H3,(H,23,27)(H,24,28)/t15-,16-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea?
3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea has a molecular weight of 540.43 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-[[2-[(1R)-1-(dimethylcarbamoylamino)ethyl]phenyl]diselanyl]phenyl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 10098789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).