2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid

C21H33N3O2 — CID 122042697

IUPAC2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC2CCN(Cc3ccccc3)C(C)C2)C1
InChIInChI=1S/C21H33N3O2/c1-3-23(15-21(25)26)20-12-19(13-20)22-18-9-10-24(16(2)11-18)14-17-7-5-4-6-8-17/h4-8,16,18-20,22H,3,9-15H2,1-2H3,(H,25,26)
InChIKeyVDNLGALPDPGBTM-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.57
Rot. Bonds8

About 2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122042697) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122042697
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC2CCN(Cc3ccccc3)C(C)C2)C1
InChIInChI=1S/C21H33N3O2/c1-3-23(15-21(25)26)20-12-19(13-20)22-18-9-10-24(16(2)11-18)14-17-7-5-4-6-8-17/h4-8,16,18-20,22H,3,9-15H2,1-2H3,(H,25,26)
InChIKeyVDNLGALPDPGBTM-UHFFFAOYSA-N
XLogP2.57
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122042708
2-[ethyl-[3-[(4-methyl-4-phenylcyclohexyl)amino]cyclobutyl]amino]acetic acid
CID 122042745
N-(1-benzyl-2-methylpiperidin-4-yl)-2-hydroxy-2-phenylacetamide
CID 71860677
2-[[3-[(3,4-dimethylcyclohexyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122042518
2-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]acetamide
CID 124692107
N,1-dibenzyl-2-methylpiperidin-4-amine
CID 119029011
2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122012449
2-[[3-[[benzyl(cyclopropyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025365
2-[[3-(cyclooctylamino)cyclobutyl]-ethylamino]acetic acid
CID 122042803
N-(1-benzyl-2-methylpiperidin-4-yl)-2-cyanoacetamide
CID 165351593
N-(1-benzyl-2-methylpiperidin-4-yl)-3-bromoprop-2-ynamide
CID 131167223
2-[ethyl-[3-[[4-(2-phenylethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026996

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid (CID 122042697) is 2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC2CCN(Cc3ccccc3)C(C)C2)C1.
What is the InChIKey of 2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is VDNLGALPDPGBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-3-23(15-21(25)26)20-12-19(13-20)22-18-9-10-24(16(2)11-18)14-17-7-5-4-6-8-17/h4-8,16,18-20,22H,3,9-15H2,1-2H3,(H,25,26).
What are the key properties of 2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 359.51 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122042697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).