2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

C18H26ClN3O4 — CID 122027008

IUPAC2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N(C)CCOc2cccc(Cl)c2)C1
InChIInChI=1S/C18H26ClN3O4/c1-3-22(12-17(23)24)15-10-14(11-15)20-18(25)21(2)7-8-26-16-6-4-5-13(19)9-16/h4-6,9,14-15H,3,7-8,10-12H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyDBMJKPYNTLHBNK-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.30
Rot. Bonds9

About 2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122027008) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122027008
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Name2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N(C)CCOc2cccc(Cl)c2)C1
InChIInChI=1S/C18H26ClN3O4/c1-3-22(12-17(23)24)15-10-14(11-15)20-18(25)21(2)7-8-26-16-6-4-5-13(19)9-16/h4-6,9,14-15H,3,7-8,10-12H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyDBMJKPYNTLHBNK-UHFFFAOYSA-N
XLogP2.30
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94173435
2-[[3-[[(3-chlorophenyl)methyl-propan-2-ylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026726
2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026881
2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027043
1-[2-(3-chlorophenoxy)ethyl]-3-(3-chlorophenyl)-1-methylurea
CID 24528515
2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122016450
1-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylcyclopropane-1-carboxamide
CID 65464035
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
CID 60954113
1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[(1-methylpiperidin-2-yl)methyl]urea
CID 119071979
2-[2-(3-chlorophenoxy)ethyl-propan-2-ylamino]acetic acid
CID 60838792
2-[ethyl-[3-[[methyl-[(3-methylfuran-2-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026564
2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076815

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (CID 122027008) is 2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N(C)CCOc2cccc(Cl)c2)C1.
What is the InChIKey of 2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is DBMJKPYNTLHBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4/c1-3-22(12-17(23)24)15-10-14(11-15)20-18(25)21(2)7-8-26-16-6-4-5-13(19)9-16/h4-6,9,14-15H,3,7-8,10-12H2,1-2H3,(H,20,25)(H,23,24).
What are the key properties of 2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 383.88 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122027008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).