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

C22H28N2O — CID 143863826

IUPAC1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine
SMILESCOC1=C=CC=C(CNCC2=C(N3CCCCC3)CC=CC=C2)C=C1
InChIInChI=1S/C22H28N2O/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/h2,4-5,8-10,13-14,23H,3,6-7,12,15-18H2,1H3
InChIKeyARBBEHISMCEMAT-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.01
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

1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine (PubChem CID 143863826) has the molecular formula C22H28N2O and a molecular weight of 336.48 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.

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
PubChem CID143863826
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine
SMILESCOC1=C=CC=C(CNCC2=C(N3CCCCC3)CC=CC=C2)C=C1
InChIInChI=1S/C22H28N2O/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/h2,4-5,8-10,13-14,23H,3,6-7,12,15-18H2,1H3
InChIKeyARBBEHISMCEMAT-UHFFFAOYSA-N
XLogP4.01
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.01
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?
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 (CID 143863826) is 1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine.
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?
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 is 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?
The InChIKey is ARBBEHISMCEMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/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/h2,4-5,8-10,13-14,23H,3,6-7,12,15-18H2,1H3.
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?
1-(5-methoxycyclohepta-1,3,4,6-tetraen-1-yl)-N-[(2-piperidin-1-ylcyclohepta-1,4,6-trien-1-yl)methyl]methanamine has a molecular weight of 336.48 g/mol, XLogP of 4.01, 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 is sourced from PubChem (CID 143863826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).