N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine

C21H33N3O — CID 75383131

IUPACN-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
SMILESCC(CNC1CC2(CCC2)Oc2ccccc21)CN1CCN(C)CC1
InChIInChI=1S/C21H33N3O/c1-17(16-24-12-10-23(2)11-13-24)15-22-19-14-21(8-5-9-21)25-20-7-4-3-6-18(19)20/h3-4,6-7,17,19,22H,5,8-16H2,1-2H3
InChIKeyCIKKHFQFUVXWGJ-UHFFFAOYSA-N
MW343.52 g/mol
LogP2.91
Rot. Bonds5

About N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine

N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine (PubChem CID 75383131) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine.

Molecular Properties

Compound NameN-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
PubChem CID75383131
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC NameN-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
SMILESCC(CNC1CC2(CCC2)Oc2ccccc21)CN1CCN(C)CC1
InChIInChI=1S/C21H33N3O/c1-17(16-24-12-10-23(2)11-13-24)15-22-19-14-21(8-5-9-21)25-20-7-4-3-6-18(19)20/h3-4,6-7,17,19,22H,5,8-16H2,1-2H3
InChIKeyCIKKHFQFUVXWGJ-UHFFFAOYSA-N
XLogP2.91
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
The IUPAC name of N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine (CID 75383131) is N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine.
What is the SMILES notation for N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
The canonical SMILES for N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine is CC(CNC1CC2(CCC2)Oc2ccccc21)CN1CCN(C)CC1.
What is the InChIKey of N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
The InChIKey is CIKKHFQFUVXWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-17(16-24-12-10-23(2)11-13-24)15-22-19-14-21(8-5-9-21)25-20-7-4-3-6-18(19)20/h3-4,6-7,17,19,22H,5,8-16H2,1-2H3.
What are the key properties of N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine has a molecular weight of 343.52 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine is sourced from PubChem (CID 75383131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).