1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine

C29H38N2 — CID 71457595

IUPAC1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C29H38N2/c1-30-11-13-31(14-12-30)21-22-7-9-27(10-8-22)28(26-5-3-2-4-6-26)29-18-23-15-24(19-29)17-25(16-23)20-29/h2-10,23-25,28H,11-21H2,1H3
InChIKeySFUKSBBZRGPCJX-UHFFFAOYSA-N
MW414.64 g/mol
LogP5.78
Rot. Bonds5

About 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine

1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine (PubChem CID 71457595) has the molecular formula C29H38N2 and a molecular weight of 414.64 g/mol. Its IUPAC name is 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine
PubChem CID71457595
Molecular FormulaC29H38N2
Molecular Weight414.64 g/mol
Exact Mass414.30
IUPAC Name1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C29H38N2/c1-30-11-13-31(14-12-30)21-22-7-9-27(10-8-22)28(26-5-3-2-4-6-26)29-18-23-15-24(19-29)17-25(16-23)20-29/h2-10,23-25,28H,11-21H2,1H3
InChIKeySFUKSBBZRGPCJX-UHFFFAOYSA-N
XLogP5.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

MT-45
CID 431865
3,4-Dihydro-1'-(phenylmethyl)spiro(naphthalene-1(2H),4'-piperidine)
CID 125328
1'-benzylspiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]
CID 45487178
1-[[4-[1-Adamantyl(phenyl)methyl]phenyl]methyl]piperazine
CID 71452273
1-[[4-[1-Adamantyl(phenyl)methyl]phenyl]methyl]-4-ethylpiperazine
CID 71457596
1-[2-[4-[1-Adamantyl(phenyl)methyl]phenyl]ethyl]-4-ethylpiperazine
CID 71457598
MT-45 hydrochloride
CID 3044473
1-Benzhydryl-4-(3,3-diphenylpropyl)piperazine
CID 44756847
1-Benzyl-4-(1,2,3,4-tetrahydro-naphthalen-2-ylmethyl)-piperazine
CID 10758083
1-[[4-[4-(Piperidin-1-ylmethyl)phenyl]phenyl]methyl]piperidine
CID 15984057
3,5-Dimethyl-1-[[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]piperidine
CID 44588213
1-[3-[4-[1-Adamantyl(phenyl)methyl]phenyl]propyl]piperidine
CID 71454076

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine (CID 71457595) is 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine is CN1CCN(Cc2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine?
The InChIKey is SFUKSBBZRGPCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2/c1-30-11-13-31(14-12-30)21-22-7-9-27(10-8-22)28(26-5-3-2-4-6-26)29-18-23-15-24(19-29)17-25(16-23)20-29/h2-10,23-25,28H,11-21H2,1H3.
What are the key properties of 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine?
1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine has a molecular weight of 414.64 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]-4-methylpiperazine is sourced from PubChem (CID 71457595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).