cyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine

C20H31N3 — CID 167048112

IUPACcyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine
SMILES[H]/N=C(\C=C1/CC(C2(C(N)C3CC3)CC2)C1=C)N1CCCCC1C
InChIInChI=1S/C20H31N3/c1-13-5-3-4-10-23(13)18(21)12-16-11-17(14(16)2)20(8-9-20)19(22)15-6-7-15/h12-13,15,17,19,21H,2-11,22H2,1H3/b16-12+,21-18+
InChIKeyMPYJOICXEVNIMX-LTGINAPFSA-N
MW313.49 g/mol
LogP3.86
Rot. Bonds4

About cyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine

cyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine (PubChem CID 167048112) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is cyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine.

Molecular Properties

Compound Namecyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine
PubChem CID167048112
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Namecyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine
SMILES[H]/N=C(\C=C1/CC(C2(C(N)C3CC3)CC2)C1=C)N1CCCCC1C
InChIInChI=1S/C20H31N3/c1-13-5-3-4-10-23(13)18(21)12-16-11-17(14(16)2)20(8-9-20)19(22)15-6-7-15/h12-13,15,17,19,21H,2-11,22H2,1H3/b16-12+,21-18+
InChIKeyMPYJOICXEVNIMX-LTGINAPFSA-N
XLogP3.86
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine?
The IUPAC name of cyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine (CID 167048112) is cyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine.
What is the SMILES notation for cyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine?
The canonical SMILES for cyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine is [H]/N=C(\C=C1/CC(C2(C(N)C3CC3)CC2)C1=C)N1CCCCC1C.
What is the InChIKey of cyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine?
The InChIKey is MPYJOICXEVNIMX-LTGINAPFSA-N. The full InChI is InChI=1S/C20H31N3/c1-13-5-3-4-10-23(13)18(21)12-16-11-17(14(16)2)20(8-9-20)19(22)15-6-7-15/h12-13,15,17,19,21H,2-11,22H2,1H3/b16-12+,21-18+.
What are the key properties of cyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine?
cyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine has a molecular weight of 313.49 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[1-[(3E)-3-[2-imino-2-(2-methylpiperidin-1-yl)ethylidene]-2-methylidenecyclobutyl]cyclopropyl]methanamine is sourced from PubChem (CID 167048112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).