2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

C20H31FN4O3 — CID 122026875

IUPAC2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N(CCN(C)C)Cc2ccccc2F)C1
InChIInChI=1S/C20H31FN4O3/c1-4-24(14-19(26)27)17-11-16(12-17)22-20(28)25(10-9-23(2)3)13-15-7-5-6-8-18(15)21/h5-8,16-17H,4,9-14H2,1-3H3,(H,22,28)(H,26,27)
InChIKeyBQBQSWOYKHPLMR-UHFFFAOYSA-N
MW394.49 g/mol
LogP1.84
Rot. Bonds10

About 2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122026875) has the molecular formula C20H31FN4O3 and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122026875
Molecular FormulaC20H31FN4O3
Molecular Weight394.49 g/mol
Exact Mass394.24
IUPAC Name2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N(CCN(C)C)Cc2ccccc2F)C1
InChIInChI=1S/C20H31FN4O3/c1-4-24(14-19(26)27)17-11-16(12-17)22-20(28)25(10-9-23(2)3)13-15-7-5-6-8-18(15)21/h5-8,16-17H,4,9-14H2,1-3H3,(H,22,28)(H,26,27)
InChIKeyBQBQSWOYKHPLMR-UHFFFAOYSA-N
XLogP1.84
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[[3-[[benzyl(propyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027054
2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027043
2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026881
2-[[3-[[benzyl(cyclopropyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025365
2-[[3-[bis(furan-2-ylmethyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122027039
N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 60559227
2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027034
2-[ethyl-[3-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122025983
2-[ethyl-[3-[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026375
2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[ethyl-[3-[[(2S)-2-methoxy-2-phenylacetyl]amino]cyclobutyl]amino]acetic acid
CID 129333452
2-[ethyl-[3-[(2-methoxy-2-phenylacetyl)amino]cyclobutyl]amino]acetic acid
CID 128967528

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (CID 122026875) is 2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N(CCN(C)C)Cc2ccccc2F)C1.
What is the InChIKey of 2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is BQBQSWOYKHPLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O3/c1-4-24(14-19(26)27)17-11-16(12-17)22-20(28)25(10-9-23(2)3)13-15-7-5-6-8-18(15)21/h5-8,16-17H,4,9-14H2,1-3H3,(H,22,28)(H,26,27).
What are the key properties of 2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 394.49 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122026875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).