1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane

C17H26N2O — CID 65461450

IUPAC1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane
SMILESCc1cc(N2CCCNCC2)ccc1OCC1CCC1
InChIInChI=1S/C17H26N2O/c1-14-12-16(19-10-3-8-18-9-11-19)6-7-17(14)20-13-15-4-2-5-15/h6-7,12,15,18H,2-5,8-11,13H2,1H3
InChIKeyQEASMQCOMDDGCS-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.97
Rot. Bonds4

About 1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane

1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane (PubChem CID 65461450) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane
PubChem CID65461450
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane
SMILESCc1cc(N2CCCNCC2)ccc1OCC1CCC1
InChIInChI=1S/C17H26N2O/c1-14-12-16(19-10-3-8-18-9-11-19)6-7-17(14)20-13-15-4-2-5-15/h6-7,12,15,18H,2-5,8-11,13H2,1H3
InChIKeyQEASMQCOMDDGCS-UHFFFAOYSA-N
XLogP2.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxy-3-methylphenyl)-1,4-diazepane
CID 63214343
1-[4-(cyclobutylmethoxy)-3-methylphenyl]piperidin-3-amine
CID 65461452
1-[2-(cyclobutylmethoxy)-5-methoxyphenyl]piperazine
CID 104707194
1-(4-ethoxy-3-methylphenyl)piperidin-4-amine
CID 63214437
1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane
CID 107137317
1-[4-(2-ethoxyethoxy)-3-methylphenyl]piperazine
CID 63214688
1-(4-hexoxy-3-methylphenyl)piperazine
CID 63214255
1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane
CID 143534246
N,N-diethyl-2-(2-methyl-4-piperazin-1-ylphenoxy)ethanamine
CID 63214431
4-chloro-1-(cyclobutylmethoxy)-2-methylbenzene
CID 127017270
1-[2-[2-(cyclobutylmethoxy)-5-methylphenyl]ethyl]piperazine
CID 117466165
[1-(4-methoxy-3-methylphenyl)piperidin-4-yl]methanol
CID 126696055

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane?
The IUPAC name of 1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane (CID 65461450) is 1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane.
What is the SMILES notation for 1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane?
The canonical SMILES for 1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane is Cc1cc(N2CCCNCC2)ccc1OCC1CCC1.
What is the InChIKey of 1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane?
The InChIKey is QEASMQCOMDDGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14-12-16(19-10-3-8-18-9-11-19)6-7-17(14)20-13-15-4-2-5-15/h6-7,12,15,18H,2-5,8-11,13H2,1H3.
What are the key properties of 1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane?
1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane has a molecular weight of 274.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclobutylmethoxy)-3-methylphenyl]-1,4-diazepane is sourced from PubChem (CID 65461450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).