2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid

C18H26F2N2O3 — CID 122042448

IUPAC2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2cc(C)c(OC(F)F)c(C)c2)C1
InChIInChI=1S/C18H26F2N2O3/c1-4-22(10-16(23)24)15-7-14(8-15)21-9-13-5-11(2)17(12(3)6-13)25-18(19)20/h5-6,14-15,18,21H,4,7-10H2,1-3H3,(H,23,24)
InChIKeyYELCLVURHIHKBR-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.93
Rot. Bonds9

About 2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122042448) has the molecular formula C18H26F2N2O3 and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122042448
Molecular FormulaC18H26F2N2O3
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC Name2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2cc(C)c(OC(F)F)c(C)c2)C1
InChIInChI=1S/C18H26F2N2O3/c1-4-22(10-16(23)24)15-7-14(8-15)21-9-13-5-11(2)17(12(3)6-13)25-18(19)20/h5-6,14-15,18,21H,4,7-10H2,1-3H3,(H,23,24)
InChIKeyYELCLVURHIHKBR-UHFFFAOYSA-N
XLogP2.93
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[[3-[(3,4-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042566
2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042229
2-[[3-[(4-chloro-2,6-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042830
2-[[3-[[2-(difluoromethoxy)-4-methoxyphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042019
2-[[3-[(3,4-dimethoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042559
2-[ethyl-[3-[(5-fluoro-2-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042676
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042403
2-[ethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042318
2-[ethyl-[3-[(2-propan-2-yloxyphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042512
2-[[3-[[4-(cyclopropylmethoxy)phenyl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042425
2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042316

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid (CID 122042448) is 2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NCc2cc(C)c(OC(F)F)c(C)c2)C1.
What is the InChIKey of 2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is YELCLVURHIHKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O3/c1-4-22(10-16(23)24)15-7-14(8-15)21-9-13-5-11(2)17(12(3)6-13)25-18(19)20/h5-6,14-15,18,21H,4,7-10H2,1-3H3,(H,23,24).
What are the key properties of 2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 356.41 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122042448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).