1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea

C21H28BrN3O2 — CID 166331509

IUPAC1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea
SMILESCC(CNC(=O)NCC(N)c1ccc(C(C)C)cc1)Oc1ccc(Br)cc1
InChIInChI=1S/C21H28BrN3O2/c1-14(2)16-4-6-17(7-5-16)20(23)13-25-21(26)24-12-15(3)27-19-10-8-18(22)9-11-19/h4-11,14-15,20H,12-13,23H2,1-3H3,(H2,24,25,26)
InChIKeySGNAEEONPDEWLB-UHFFFAOYSA-N
MW434.38 g/mol
LogP4.34
Rot. Bonds8

About 1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea

1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea (PubChem CID 166331509) has the molecular formula C21H28BrN3O2 and a molecular weight of 434.38 g/mol. Its IUPAC name is 1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea.

Molecular Properties

Compound Name1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea
PubChem CID166331509
Molecular FormulaC21H28BrN3O2
Molecular Weight434.38 g/mol
Exact Mass433.14
IUPAC Name1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea
SMILESCC(CNC(=O)NCC(N)c1ccc(C(C)C)cc1)Oc1ccc(Br)cc1
InChIInChI=1S/C21H28BrN3O2/c1-14(2)16-4-6-17(7-5-16)20(23)13-25-21(26)24-12-15(3)27-19-10-8-18(22)9-11-19/h4-11,14-15,20H,12-13,23H2,1-3H3,(H2,24,25,26)
InChIKeySGNAEEONPDEWLB-UHFFFAOYSA-N
XLogP4.34
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea with MolForge

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Related Compounds

[(2S)-2-(4-bromophenoxy)propyl]carbamic acid
CID 68731194
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-5-bromopyridine-2-carboxamide
CID 119526197
2-amino-N-[2-(4-methylphenoxy)propyl]-2-(4-methylphenyl)acetamide
CID 120667389
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-butoxyacetamide
CID 119525929
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-propoxyacetamide
CID 119526031
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-(2-methoxyethoxy)benzamide
CID 119526277
1-(2-hydroxypropyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880606
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 119527201
2-acetamido-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 119526121
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-propanoylbenzamide
CID 119526547
2-(4-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 62454236
4-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]benzene-1,4-dicarboxamide
CID 119526891

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea?
The IUPAC name of 1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea (CID 166331509) is 1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea.
What is the SMILES notation for 1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea?
The canonical SMILES for 1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea is CC(CNC(=O)NCC(N)c1ccc(C(C)C)cc1)Oc1ccc(Br)cc1.
What is the InChIKey of 1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea?
The InChIKey is SGNAEEONPDEWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O2/c1-14(2)16-4-6-17(7-5-16)20(23)13-25-21(26)24-12-15(3)27-19-10-8-18(22)9-11-19/h4-11,14-15,20H,12-13,23H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea?
1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea has a molecular weight of 434.38 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea is sourced from PubChem (CID 166331509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).