1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane

C26H38N2O — CID 143863825

IUPAC1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane
SMILESCC(C)C.COC1=C=CC=C(CNCC2=C(N3CCCCC3)CC=CC=C2)C=C1
InChIInChI=1S/C22H28N2O.C4H10/c1-25-21-11-8-9-19(13-14-21)17-23-18-20-10-4-2-5-12-22(20)24-15-6-3-7-16-24;1-4(2)3/h2,4-5,8-10,13-14,23H,3,6-7,12,15-18H2,1H3;4H,1-3H3
InChIKeyMZXZIQTXRDLGOG-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.68
Rot. Bonds6

About 1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane

1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane (PubChem CID 143863825) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane.

Molecular Properties

Compound Name1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane
PubChem CID143863825
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane
SMILESCC(C)C.COC1=C=CC=C(CNCC2=C(N3CCCCC3)CC=CC=C2)C=C1
InChIInChI=1S/C22H28N2O.C4H10/c1-25-21-11-8-9-19(13-14-21)17-23-18-20-10-4-2-5-12-22(20)24-15-6-3-7-16-24;1-4(2)3/h2,4-5,8-10,13-14,23H,3,6-7,12,15-18H2,1H3;4H,1-3H3
InChIKeyMZXZIQTXRDLGOG-UHFFFAOYSA-N
XLogP5.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane?
The IUPAC name of 1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane (CID 143863825) is 1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane.
What is the SMILES notation for 1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane?
The canonical SMILES for 1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane is CC(C)C.COC1=C=CC=C(CNCC2=C(N3CCCCC3)CC=CC=C2)C=C1.
What is the InChIKey of 1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane?
The InChIKey is MZXZIQTXRDLGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O.C4H10/c1-25-21-11-8-9-19(13-14-21)17-23-18-20-10-4-2-5-12-22(20)24-15-6-3-7-16-24;1-4(2)3/h2,4-5,8-10,13-14,23H,3,6-7,12,15-18H2,1H3;4H,1-3H3.
What are the key properties of 1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane?
1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane has a molecular weight of 394.60 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine;2-methylpropane is sourced from PubChem (CID 143863825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).