2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid

C18H25BrN2O2 — CID 122042438

IUPAC2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC2CC(c3cccc(Br)c3)C2)C1
InChIInChI=1S/C18H25BrN2O2/c1-2-21(11-18(22)23)17-9-16(10-17)20-15-7-13(8-15)12-4-3-5-14(19)6-12/h3-6,13,15-17,20H,2,7-11H2,1H3,(H,22,23)
InChIKeyCJPBVBLDYGVOPC-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.22
Rot. Bonds7

About 2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122042438) has the molecular formula C18H25BrN2O2 and a molecular weight of 381.31 g/mol. Its IUPAC name is 2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122042438
Molecular FormulaC18H25BrN2O2
Molecular Weight381.31 g/mol
Exact Mass380.11
IUPAC Name2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC2CC(c3cccc(Br)c3)C2)C1
InChIInChI=1S/C18H25BrN2O2/c1-2-21(11-18(22)23)17-9-16(10-17)20-15-7-13(8-15)12-4-3-5-14(19)6-12/h3-6,13,15-17,20H,2,7-11H2,1H3,(H,22,23)
InChIKeyCJPBVBLDYGVOPC-UHFFFAOYSA-N
XLogP3.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl-[3-[[3-(3-methoxyphenyl)cyclobutyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122016705
2-[[3-[(3-tert-butylcyclobutyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122042136
2-[ethyl-[3-[[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026005
1-[4-[[3-(3-bromophenyl)cyclobutyl]amino]piperidin-1-yl]ethanone
CID 43746005
2-[ethyl-[3-[[3-(4-fluorophenyl)cyclobutyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122015286
2-[[3-(3-bromophenyl)cyclobutyl]amino]-N-ethyl-N-methylacetamide
CID 106704308
2-[ethyl-[3-[(3-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073438
3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine
CID 106704309
3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid
CID 43635224
2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042399
2-[[3-(cyclooctylamino)cyclobutyl]-ethylamino]acetic acid
CID 122042803
2-[ethyl-[3-[(4-phenylcyclohexyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042345

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid (CID 122042438) is 2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC2CC(c3cccc(Br)c3)C2)C1.
What is the InChIKey of 2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is CJPBVBLDYGVOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2/c1-2-21(11-18(22)23)17-9-16(10-17)20-15-7-13(8-15)12-4-3-5-14(19)6-12/h3-6,13,15-17,20H,2,7-11H2,1H3,(H,22,23).
What are the key properties of 2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 381.31 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122042438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).