2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid

C20H29N3O3 — CID 122026459

IUPAC2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCCc3ccccc3CC2)C1
InChIInChI=1S/C20H29N3O3/c1-2-22(14-19(24)25)18-12-17(13-18)21-20(26)23-10-5-8-15-6-3-4-7-16(15)9-11-23/h3-4,6-7,17-18H,2,5,8-14H2,1H3,(H,21,26)(H,24,25)
InChIKeyVQXRHDHQZDRTFY-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.12
Rot. Bonds5

About 2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid

2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid (PubChem CID 122026459) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid
PubChem CID122026459
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCCc3ccccc3CC2)C1
InChIInChI=1S/C20H29N3O3/c1-2-22(14-19(24)25)18-12-17(13-18)21-20(26)23-10-5-8-15-6-3-4-7-16(15)9-11-23/h3-4,6-7,17-18H,2,5,8-14H2,1H3,(H,21,26)(H,24,25)
InChIKeyVQXRHDHQZDRTFY-UHFFFAOYSA-N
XLogP2.12
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026055
2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122026644
2-[ethyl-[3-[[4-(2-phenylethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026996
2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026384
2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026239
2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026148
2-[ethyl-[3-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122027069
2-[ethyl-[3-[(2-phenylpiperidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122025635
2-[ethyl-[3-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025951
2-[[3-[(4-cyclobutylpiperazine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025483
2-[ethyl-[3-[(3-propylpiperidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026226
2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025561

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid (CID 122026459) is 2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCCc3ccccc3CC2)C1.
What is the InChIKey of 2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid?
The InChIKey is VQXRHDHQZDRTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-2-22(14-19(24)25)18-12-17(13-18)21-20(26)23-10-5-8-15-6-3-4-7-16(15)9-11-23/h3-4,6-7,17-18H,2,5,8-14H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid?
2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid has a molecular weight of 359.47 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122026459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).