1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane

C16H29N3O2 — CID 142939412

IUPAC1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane
SMILESC.COC1=C(N)CC=CC(N2CCC(N(C)OC)CC2)=C1
InChIInChI=1S/C15H25N3O2.CH4/c1-17(20-3)12-7-9-18(10-8-12)13-5-4-6-14(16)15(11-13)19-2;/h4-5,11-12H,6-10,16H2,1-3H3;1H4
InChIKeyLVASLILOIUKASK-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.24
Rot. Bonds4

About 1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane

1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane (PubChem CID 142939412) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane.

Molecular Properties

Compound Name1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane
PubChem CID142939412
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane
SMILESC.COC1=C(N)CC=CC(N2CCC(N(C)OC)CC2)=C1
InChIInChI=1S/C15H25N3O2.CH4/c1-17(20-3)12-7-9-18(10-8-12)13-5-4-6-14(16)15(11-13)19-2;/h4-5,11-12H,6-10,16H2,1-3H3;1H4
InChIKeyLVASLILOIUKASK-UHFFFAOYSA-N
XLogP2.24
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane?
The IUPAC name of 1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane (CID 142939412) is 1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane.
What is the SMILES notation for 1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane?
The canonical SMILES for 1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane is C.COC1=C(N)CC=CC(N2CCC(N(C)OC)CC2)=C1.
What is the InChIKey of 1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane?
The InChIKey is LVASLILOIUKASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2.CH4/c1-17(20-3)12-7-9-18(10-8-12)13-5-4-6-14(16)15(11-13)19-2;/h4-5,11-12H,6-10,16H2,1-3H3;1H4.
What are the key properties of 1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane?
1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane has a molecular weight of 295.43 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methoxy-N-methylpiperidin-4-amine;methane is sourced from PubChem (CID 142939412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).