1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane

C27H34N2O — CID 66689962

IUPAC1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane
SMILESc1ccc(CCCCCOc2ccc3cc(CN4CCCNCC4)ccc3c2)cc1
InChIInChI=1S/C27H34N2O/c1-3-8-23(9-4-1)10-5-2-6-19-30-27-14-13-25-20-24(11-12-26(25)21-27)22-29-17-7-15-28-16-18-29/h1,3-4,8-9,11-14,20-21,28H,2,5-7,10,15-19,22H2
InChIKeyDFOAOHLOHXAKGT-UHFFFAOYSA-N
MW402.58 g/mol
LogP5.43
Rot. Bonds9

About 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane

1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane (PubChem CID 66689962) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane
PubChem CID66689962
Molecular FormulaC27H34N2O
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC Name1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane
SMILESc1ccc(CCCCCOc2ccc3cc(CN4CCCNCC4)ccc3c2)cc1
InChIInChI=1S/C27H34N2O/c1-3-8-23(9-4-1)10-5-2-6-19-30-27-14-13-25-20-24(11-12-26(25)21-27)22-29-17-7-15-28-16-18-29/h1,3-4,8-9,11-14,20-21,28H,2,5-7,10,15-19,22H2
InChIKeyDFOAOHLOHXAKGT-UHFFFAOYSA-N
XLogP5.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane with MolForge

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

Launch Full Analysis

Related Compounds

1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 66852965
N-methyl-1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]pyrrolidin-3-amine
CID 66689031
[(2R)-1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 66689325
1-[[4-(2-phenylethoxy)phenyl]methyl]piperidine
CID 15952241
N-methyl-1-[6-(5-phenylpentoxy)naphthalen-2-yl]methanamine
CID 66853441
3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate
CID 62824144
1-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazine
CID 67327483
1-(naphthalen-2-ylmethyl)-4-(3-phenylpropyl)piperazine
CID 59382224
2-(3-phenylpropoxy)naphthalene
CID 13432986
1-[[4-[3-[4-(trifluoromethoxy)phenyl]propoxy]phenyl]methyl]piperazine
CID 141351579
1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane
CID 137439180
5-phenylpentyl 1,4-diazepane-1-carboxylate
CID 91803261

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane (CID 66689962) is 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane is c1ccc(CCCCCOc2ccc3cc(CN4CCCNCC4)ccc3c2)cc1.
What is the InChIKey of 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane?
The InChIKey is DFOAOHLOHXAKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O/c1-3-8-23(9-4-1)10-5-2-6-19-30-27-14-13-25-20-24(11-12-26(25)21-27)22-29-17-7-15-28-16-18-29/h1,3-4,8-9,11-14,20-21,28H,2,5-7,10,15-19,22H2.
What are the key properties of 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane?
1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane has a molecular weight of 402.58 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 66689962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).