2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid

C18H26ClN3O4 — CID 122004329

IUPAC2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCC(C)Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H26ClN3O4/c1-3-22(11-17(23)24)15-8-14(9-15)21-18(25)20-10-12(2)26-16-6-4-13(19)5-7-16/h4-7,12,14-15H,3,8-11H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeySNIULOGGFMFYKF-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.34
Rot. Bonds9

About 2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122004329) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122004329
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Name2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCC(C)Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H26ClN3O4/c1-3-22(11-17(23)24)15-8-14(9-15)21-18(25)20-10-12(2)26-16-6-4-13(19)5-7-16/h4-7,12,14-15H,3,8-11H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeySNIULOGGFMFYKF-UHFFFAOYSA-N
XLogP2.34
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561
2-[[3-[2-(4-chlorophenyl)propan-2-ylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122025902
2-[[3-[(4-chloro-2-methoxyphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001341
2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122016450
2-[ethyl-[3-(2-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122014845
2-[ethyl-[3-(3-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122000048
2-[[3-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122089950
2-[ethyl-[3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122025491
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122011275
2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002068
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid (CID 122004329) is 2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCC(C)Oc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is SNIULOGGFMFYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4/c1-3-22(11-17(23)24)15-8-14(9-15)21-18(25)20-10-12(2)26-16-6-4-13(19)5-7-16/h4-7,12,14-15H,3,8-11H2,1-2H3,(H,23,24)(H2,20,21,25).
What are the key properties of 2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 383.88 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-chlorophenoxy)propylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122004329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).