5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol

C18H30N2O — CID 95635546

IUPAC5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol
SMILESC[C@H]1CN(Cc2ccccc2)CCCN1CCCCCO
InChIInChI=1S/C18H30N2O/c1-17-15-19(16-18-9-4-2-5-10-18)11-8-13-20(17)12-6-3-7-14-21/h2,4-5,9-10,17,21H,3,6-8,11-16H2,1H3/t17-/m0/s1
InChIKeyOERZQBYLBMNSHO-KRWDZBQOSA-N
MW290.45 g/mol
LogP2.75
Rot. Bonds7

About 5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol

5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol (PubChem CID 95635546) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol
PubChem CID95635546
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol
SMILESC[C@H]1CN(Cc2ccccc2)CCCN1CCCCCO
InChIInChI=1S/C18H30N2O/c1-17-15-19(16-18-9-4-2-5-10-18)11-8-13-20(17)12-6-3-7-14-21/h2,4-5,9-10,17,21H,3,6-8,11-16H2,1H3/t17-/m0/s1
InChIKeyOERZQBYLBMNSHO-KRWDZBQOSA-N
XLogP2.75
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol with MolForge

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Related Compounds

2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid
CID 119137919
(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol
CID 142177909
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
(1,4-dibenzyl-6-methylpiperazin-2-yl)methanol
CID 135137500
(4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone
CID 126824447
1-benzyl-3-methylpiperidine
CID 2794856
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide
CID 75467745
6-phenylhexan-1-ol;1-(6-phenylhexyl)piperidine
CID 23016534
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 100647026
4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile
CID 126826712
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol?
The IUPAC name of 5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol (CID 95635546) is 5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol.
What is the SMILES notation for 5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol?
The canonical SMILES for 5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol is C[C@H]1CN(Cc2ccccc2)CCCN1CCCCCO.
What is the InChIKey of 5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol?
The InChIKey is OERZQBYLBMNSHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H30N2O/c1-17-15-19(16-18-9-4-2-5-10-18)11-8-13-20(17)12-6-3-7-14-21/h2,4-5,9-10,17,21H,3,6-8,11-16H2,1H3/t17-/m0/s1.
What are the key properties of 5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol?
5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol has a molecular weight of 290.45 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol is sourced from PubChem (CID 95635546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).