2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid

C17H26N2O3 — CID 122042229

IUPAC2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2ccc(OC)c(C)c2)C1
InChIInChI=1S/C17H26N2O3/c1-4-19(11-17(20)21)15-8-14(9-15)18-10-13-5-6-16(22-3)12(2)7-13/h5-7,14-15,18H,4,8-11H2,1-3H3,(H,20,21)
InChIKeyJFCNEPVLHHGMDC-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.03
Rot. Bonds8

About 2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid (PubChem CID 122042229) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
PubChem CID122042229
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2ccc(OC)c(C)c2)C1
InChIInChI=1S/C17H26N2O3/c1-4-19(11-17(20)21)15-8-14(9-15)18-10-13-5-6-16(22-3)12(2)7-13/h5-7,14-15,18H,4,8-11H2,1-3H3,(H,20,21)
InChIKeyJFCNEPVLHHGMDC-UHFFFAOYSA-N
XLogP2.03
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(3,4-dimethoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042559
2-[[3-[(3,4-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042566
2-[ethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042318
2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042399
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[[3-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042448
2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042403
2-[ethyl-[3-[(5-methoxycarbonylfuran-2-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122042779
2-[[3-[[4-(cyclopropylmethoxy)phenyl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042425
2-[[3-[(4-chloro-2,6-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042830
2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041512
2-[ethyl-[3-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070476

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid (CID 122042229) is 2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NCc2ccc(OC)c(C)c2)C1.
What is the InChIKey of 2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid?
The InChIKey is JFCNEPVLHHGMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-4-19(11-17(20)21)15-8-14(9-15)18-10-13-5-6-16(22-3)12(2)7-13/h5-7,14-15,18H,4,8-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid has a molecular weight of 306.41 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122042229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).