1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine

C29H46N2O — CID 57270826

IUPAC1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine
SMILESCOC1C(C)CC(C)C2C3CCCCC3C(CCN3CCN(c4cccc(C)c4)CC3)C12
InChIInChI=1S/C29H46N2O/c1-20-8-7-9-23(18-20)31-16-14-30(15-17-31)13-12-26-24-10-5-6-11-25(24)27-21(2)19-22(3)29(32-4)28(26)27/h7-9,18,21-22,24-29H,5-6,10-17,19H2,1-4H3
InChIKeyXVSUNHHCHKJPFU-UHFFFAOYSA-N
MW438.70 g/mol
LogP5.87
Rot. Bonds5

About 1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine

1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine (PubChem CID 57270826) has the molecular formula C29H46N2O and a molecular weight of 438.70 g/mol. Its IUPAC name is 1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine
PubChem CID57270826
Molecular FormulaC29H46N2O
Molecular Weight438.70 g/mol
Exact Mass438.36
IUPAC Name1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine
SMILESCOC1C(C)CC(C)C2C3CCCCC3C(CCN3CCN(c4cccc(C)c4)CC3)C12
InChIInChI=1S/C29H46N2O/c1-20-8-7-9-23(18-20)31-16-14-30(15-17-31)13-12-26-24-10-5-6-11-25(24)27-21(2)19-22(3)29(32-4)28(26)27/h7-9,18,21-22,24-29H,5-6,10-17,19H2,1-4H3
InChIKeyXVSUNHHCHKJPFU-UHFFFAOYSA-N
XLogP5.87
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine?
The IUPAC name of 1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine (CID 57270826) is 1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine.
What is the SMILES notation for 1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine?
The canonical SMILES for 1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine is COC1C(C)CC(C)C2C3CCCCC3C(CCN3CCN(c4cccc(C)c4)CC3)C12.
What is the InChIKey of 1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine?
The InChIKey is XVSUNHHCHKJPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O/c1-20-8-7-9-23(18-20)31-16-14-30(15-17-31)13-12-26-24-10-5-6-11-25(24)27-21(2)19-22(3)29(32-4)28(26)27/h7-9,18,21-22,24-29H,5-6,10-17,19H2,1-4H3.
What are the key properties of 1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine?
1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine has a molecular weight of 438.70 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methoxy-2,4-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)ethyl]-4-(3-methylphenyl)piperazine is sourced from PubChem (CID 57270826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).