1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea

C14H23N3O3S — CID 79558826

IUPAC1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea
SMILESCC(N)c1ccc(NC(=O)NCC(C)(C)S(C)(=O)=O)cc1
InChIInChI=1S/C14H23N3O3S/c1-10(15)11-5-7-12(8-6-11)17-13(18)16-9-14(2,3)21(4,19)20/h5-8,10H,9,15H2,1-4H3,(H2,16,17,18)
InChIKeySFNCPZJHFBJJST-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.65
Rot. Bonds5

About 1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea

1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea (PubChem CID 79558826) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea
PubChem CID79558826
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea
SMILESCC(N)c1ccc(NC(=O)NCC(C)(C)S(C)(=O)=O)cc1
InChIInChI=1S/C14H23N3O3S/c1-10(15)11-5-7-12(8-6-11)17-13(18)16-9-14(2,3)21(4,19)20/h5-8,10H,9,15H2,1-4H3,(H2,16,17,18)
InChIKeySFNCPZJHFBJJST-UHFFFAOYSA-N
XLogP1.65
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(1-aminoethyl)phenyl]carbamoylamino]-N,2,2-trimethylpropanamide
CID 106279936
1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
CID 61340704
1-[4-(1-aminoethyl)phenyl]-3-(2-ethoxy-2-methylpropyl)urea
CID 114943944
N-[4-(1-aminoethyl)phenyl]-2-methyl-2-methylsulfonylpropanamide;hydrochloride
CID 119625570
2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-N-propylacetamide
CID 61340044
1-[4-(1-aminoethyl)phenyl]-3-propan-2-ylurea
CID 43208686
1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea
CID 113480473
1-[4-(1-aminoethyl)phenyl]-3-(2-cyclopentylethyl)urea
CID 61341143
1-(2,2-dimethylpropyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341881
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890
1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea
CID 63963555
1-[4-(1-aminoethyl)phenyl]-3-(4-chlorophenyl)urea
CID 61342206

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea (CID 79558826) is 1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea is CC(N)c1ccc(NC(=O)NCC(C)(C)S(C)(=O)=O)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea?
The InChIKey is SFNCPZJHFBJJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-10(15)11-5-7-12(8-6-11)17-13(18)16-9-14(2,3)21(4,19)20/h5-8,10H,9,15H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea?
1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea has a molecular weight of 313.42 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea is sourced from PubChem (CID 79558826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).