cycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine

C38H52N2 — CID 143530284

IUPACcycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine
SMILESC1CCCCCC1.C=C(NCCC)c1cccc(CC2CCCN(CC(c3ccccc3)c3ccccc3)C2)c1
InChIInChI=1S/C31H38N2.C7H14/c1-3-19-32-25(2)30-18-10-12-26(22-30)21-27-13-11-20-33(23-27)24-31(28-14-6-4-7-15-28)29-16-8-5-9-17-29;1-2-4-6-7-5-3-1/h4-10,12,14-18,22,27,31-32H,2-3,11,13,19-21,23-24H2,1H3;1-7H2
InChIKeyQBDXDXFBIDGQAG-UHFFFAOYSA-N
MW536.85 g/mol
LogP9.47
Rot. Bonds10

About cycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine

cycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine (PubChem CID 143530284) has the molecular formula C38H52N2 and a molecular weight of 536.85 g/mol. Its IUPAC name is cycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine.

Molecular Properties

Compound Namecycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine
PubChem CID143530284
Molecular FormulaC38H52N2
Molecular Weight536.85 g/mol
Exact Mass536.41
IUPAC Namecycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine
SMILESC1CCCCCC1.C=C(NCCC)c1cccc(CC2CCCN(CC(c3ccccc3)c3ccccc3)C2)c1
InChIInChI=1S/C31H38N2.C7H14/c1-3-19-32-25(2)30-18-10-12-26(22-30)21-27-13-11-20-33(23-27)24-31(28-14-6-4-7-15-28)29-16-8-5-9-17-29;1-2-4-6-7-5-3-1/h4-10,12,14-18,22,27,31-32H,2-3,11,13,19-21,23-24H2,1H3;1-7H2
InChIKeyQBDXDXFBIDGQAG-UHFFFAOYSA-N
XLogP9.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.85
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine?
The IUPAC name of cycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine (CID 143530284) is cycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine.
What is the SMILES notation for cycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine?
The canonical SMILES for cycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine is C1CCCCCC1.C=C(NCCC)c1cccc(CC2CCCN(CC(c3ccccc3)c3ccccc3)C2)c1.
What is the InChIKey of cycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine?
The InChIKey is QBDXDXFBIDGQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2.C7H14/c1-3-19-32-25(2)30-18-10-12-26(22-30)21-27-13-11-20-33(23-27)24-31(28-14-6-4-7-15-28)29-16-8-5-9-17-29;1-2-4-6-7-5-3-1/h4-10,12,14-18,22,27,31-32H,2-3,11,13,19-21,23-24H2,1H3;1-7H2.
What are the key properties of cycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine?
cycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine has a molecular weight of 536.85 g/mol, XLogP of 9.47, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine is sourced from PubChem (CID 143530284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).