3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane

C16H26N2O — CID 64940163

IUPAC3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane
SMILESCOCC(C)N1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C16H26N2O/c1-14(13-19-2)18-10-6-9-17-16(12-18)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3
InChIKeyCAEDRGDMSKFTFL-UHFFFAOYSA-N
MW262.40 g/mol
LogP1.93
Rot. Bonds5

About 3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane

3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane (PubChem CID 64940163) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane
PubChem CID64940163
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane
SMILESCOCC(C)N1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C16H26N2O/c1-14(13-19-2)18-10-6-9-17-16(12-18)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3
InChIKeyCAEDRGDMSKFTFL-UHFFFAOYSA-N
XLogP1.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-1-(2-methoxyethyl)-1,4-diazepane
CID 64858991
3-benzyl-1-(1-methoxybutan-2-yl)piperazine
CID 64953640
3-benzyl-1-(1-methoxypentan-2-yl)piperazine
CID 64954640
3-benzyl-1-hexan-2-ylpiperazine
CID 64954753
3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane
CID 64858408
3-benzyl-1-(2-methylcyclopropyl)-1,4-diazepane
CID 64949769
3-benzyl-1-phenyl-1,4-diazepane
CID 64943308
3-benzyl-1-(2-propoxyethyl)-1,4-diazepane
CID 106458848
3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane
CID 65043688
3-benzyl-1-(2-methylpropyl)piperazine
CID 64833907
3-tert-butyl-1-(1-methoxypropan-2-yl)-1,4-diazepane
CID 64940168
3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 82251351

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane?
The IUPAC name of 3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane (CID 64940163) is 3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane.
What is the SMILES notation for 3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane?
The canonical SMILES for 3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane is COCC(C)N1CCCNC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane?
The InChIKey is CAEDRGDMSKFTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-14(13-19-2)18-10-6-9-17-16(12-18)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3.
What are the key properties of 3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane?
3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane has a molecular weight of 262.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane is sourced from PubChem (CID 64940163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).