2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine

C17H36N4 — CID 90847083

IUPAC2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine
SMILESCCCN(CCCC1CCN(C)CC1)/C(N)=N/C(C)CC
InChIInChI=1S/C17H36N4/c1-5-11-21(17(18)19-15(3)6-2)12-7-8-16-9-13-20(4)14-10-16/h15-16H,5-14H2,1-4H3,(H2,18,19)
InChIKeyKULDFJBNCSGMDG-UHFFFAOYSA-N
MW296.50 g/mol
LogP2.93
Rot. Bonds8

About 2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine

2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine (PubChem CID 90847083) has the molecular formula C17H36N4 and a molecular weight of 296.50 g/mol. Its IUPAC name is 2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine.

Molecular Properties

Compound Name2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine
PubChem CID90847083
Molecular FormulaC17H36N4
Molecular Weight296.50 g/mol
Exact Mass296.29
IUPAC Name2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine
SMILESCCCN(CCCC1CCN(C)CC1)/C(N)=N/C(C)CC
InChIInChI=1S/C17H36N4/c1-5-11-21(17(18)19-15(3)6-2)12-7-8-16-9-13-20(4)14-10-16/h15-16H,5-14H2,1-4H3,(H2,18,19)
InChIKeyKULDFJBNCSGMDG-UHFFFAOYSA-N
XLogP2.93
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
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 2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine?
The IUPAC name of 2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine (CID 90847083) is 2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine.
What is the SMILES notation for 2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine?
The canonical SMILES for 2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine is CCCN(CCCC1CCN(C)CC1)/C(N)=N/C(C)CC.
What is the InChIKey of 2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine?
The InChIKey is KULDFJBNCSGMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4/c1-5-11-21(17(18)19-15(3)6-2)12-7-8-16-9-13-20(4)14-10-16/h15-16H,5-14H2,1-4H3,(H2,18,19).
What are the key properties of 2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine?
2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine has a molecular weight of 296.50 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-[3-(1-methylpiperidin-4-yl)propyl]-1-propylguanidine is sourced from PubChem (CID 90847083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).