6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine

C32H39N3 — CID 13179623

IUPAC6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine
SMILESCCN(CC)c1ccc2c(c1)CCC(CN1CCN(C(c3ccccc3)c3ccccc3)CC1)=C2
InChIInChI=1S/C32H39N3/c1-3-34(4-2)31-18-17-29-23-26(15-16-30(29)24-31)25-33-19-21-35(22-20-33)32(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-14,17-18,23-24,32H,3-4,15-16,19-22,25H2,1-2H3
InChIKeyUBGFNTFPDYMVMU-UHFFFAOYSA-N
MW465.69 g/mol
LogP6.27
Rot. Bonds8

About 6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine

6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine (PubChem CID 13179623) has the molecular formula C32H39N3 and a molecular weight of 465.69 g/mol. Its IUPAC name is 6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine.

Molecular Properties

Compound Name6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine
PubChem CID13179623
Molecular FormulaC32H39N3
Molecular Weight465.69 g/mol
Exact Mass465.31
IUPAC Name6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine
SMILESCCN(CC)c1ccc2c(c1)CCC(CN1CCN(C(c3ccccc3)c3ccccc3)CC1)=C2
InChIInChI=1S/C32H39N3/c1-3-34(4-2)31-18-17-29-23-26(15-16-30(29)24-31)25-33-19-21-35(22-20-33)32(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-14,17-18,23-24,32H,3-4,15-16,19-22,25H2,1-2H3
InChIKeyUBGFNTFPDYMVMU-UHFFFAOYSA-N
XLogP6.27
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.69
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

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CID 164880578
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2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol
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1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-methylpiperazine
CID 6726
1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine
CID 4529785
1-benzhydryl-4-octylpiperazine
CID 12006583
1-benzhydryl-4-(naphthalen-1-ylmethyl)piperazine
CID 3431056
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
1-benzhydryl-4-[(3-methyl-5-phenylfuran-2-yl)methyl]piperazine
CID 15288241
4-(4-benzhydrylpiperazin-1-yl)butan-2-amine
CID 71433044

Frequently Asked Questions

What is the IUPAC name of 6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine?
The IUPAC name of 6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine (CID 13179623) is 6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine.
What is the SMILES notation for 6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine?
The canonical SMILES for 6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine is CCN(CC)c1ccc2c(c1)CCC(CN1CCN(C(c3ccccc3)c3ccccc3)CC1)=C2.
What is the InChIKey of 6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine?
The InChIKey is UBGFNTFPDYMVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3/c1-3-34(4-2)31-18-17-29-23-26(15-16-30(29)24-31)25-33-19-21-35(22-20-33)32(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-14,17-18,23-24,32H,3-4,15-16,19-22,25H2,1-2H3.
What are the key properties of 6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine?
6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine has a molecular weight of 465.69 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine is sourced from PubChem (CID 13179623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).