2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid

C17H30N4O2 — CID 122041980

IUPAC2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCCn1nc(C)c(CNC2CC(N(CC)CC(=O)O)C2)c1C
InChIInChI=1S/C17H30N4O2/c1-5-7-21-13(4)16(12(3)19-21)10-18-14-8-15(9-14)20(6-2)11-17(22)23/h14-15,18H,5-11H2,1-4H3,(H,22,23)
InChIKeyMNSAEDIGMSGFAK-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.94
Rot. Bonds9

About 2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122041980) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122041980
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCCn1nc(C)c(CNC2CC(N(CC)CC(=O)O)C2)c1C
InChIInChI=1S/C17H30N4O2/c1-5-7-21-13(4)16(12(3)19-21)10-18-14-8-15(9-14)20(6-2)11-17(22)23/h14-15,18H,5-11H2,1-4H3,(H,22,23)
InChIKeyMNSAEDIGMSGFAK-UHFFFAOYSA-N
XLogP1.94
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid (CID 122041980) is 2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid is CCCn1nc(C)c(CNC2CC(N(CC)CC(=O)O)C2)c1C.
What is the InChIKey of 2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is MNSAEDIGMSGFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-5-7-21-13(4)16(12(3)19-21)10-18-14-8-15(9-14)20(6-2)11-17(22)23/h14-15,18H,5-11H2,1-4H3,(H,22,23).
What are the key properties of 2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 322.45 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122041980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).