1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane

C18H30N2O — CID 64859236

IUPAC1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane
SMILESCC(C)CCOCCN1CCCNC(c2ccccc2)C1
InChIInChI=1S/C18H30N2O/c1-16(2)9-13-21-14-12-20-11-6-10-19-18(15-20)17-7-4-3-5-8-17/h3-5,7-8,16,18-19H,6,9-15H2,1-2H3
InChIKeyOTELWKQLXSRGRP-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.09
Rot. Bonds7

About 1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane

1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane (PubChem CID 64859236) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane
PubChem CID64859236
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane
SMILESCC(C)CCOCCN1CCCNC(c2ccccc2)C1
InChIInChI=1S/C18H30N2O/c1-16(2)9-13-21-14-12-20-11-6-10-19-18(15-20)17-7-4-3-5-8-17/h3-5,7-8,16,18-19H,6,9-15H2,1-2H3
InChIKeyOTELWKQLXSRGRP-UHFFFAOYSA-N
XLogP3.09
TPSA24.50 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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-1-(3-propoxypropyl)piperazine
CID 82947433
1-[3-(2-methoxyethoxy)propyl]-3-phenylpiperazine
CID 103414050
1-(2-methylsulfonylethyl)-3-phenyl-1,4-diazepane
CID 64857272
1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane
CID 64944001
3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
CID 64872103
1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane
CID 64948938
(3R)-1-methyl-3-phenyl-1,4-diazepane
CID 94983002
3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane
CID 106733330
1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane
CID 64945308
3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane
CID 106294194
3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane
CID 64859407
1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane
CID 114532416

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane?
The IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane (CID 64859236) is 1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane is CC(C)CCOCCN1CCCNC(c2ccccc2)C1.
What is the InChIKey of 1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane?
The InChIKey is OTELWKQLXSRGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-16(2)9-13-21-14-12-20-11-6-10-19-18(15-20)17-7-4-3-5-8-17/h3-5,7-8,16,18-19H,6,9-15H2,1-2H3.
What are the key properties of 1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane?
1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane has a molecular weight of 290.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64859236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).