ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane

C18H29NO — CID 142479284

IUPACethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane
SMILESCC.Cc1ccc(C2CC2CN2CCCOCC2)cc1
InChIInChI=1S/C16H23NO.C2H6/c1-13-3-5-14(6-4-13)16-11-15(16)12-17-7-2-9-18-10-8-17;1-2/h3-6,15-16H,2,7-12H2,1H3;1-2H3
InChIKeyZEPXSAAQFVOZPG-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.85
Rot. Bonds3

About ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane

ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane (PubChem CID 142479284) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Nameethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane
PubChem CID142479284
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Nameethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane
SMILESCC.Cc1ccc(C2CC2CN2CCCOCC2)cc1
InChIInChI=1S/C16H23NO.C2H6/c1-13-3-5-14(6-4-13)16-11-15(16)12-17-7-2-9-18-10-8-17;1-2/h3-6,15-16H,2,7-12H2,1H3;1-2H3
InChIKeyZEPXSAAQFVOZPG-UHFFFAOYSA-N
XLogP3.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate
CID 153422676
ethane;2-[[2-(4-methylphenyl)cyclopropyl]methyl]isoindole-1,3-dione
CID 142479304
N-methyl-1-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanamine
CID 94558306
N-methyl-1-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]methanamine
CID 89010387
4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane
CID 79384136
1-[[2-(4-methylphenyl)cyclopropyl]methyl]-4-phenylpiperazin-2-one
CID 170230578
N-[(4-methylphenyl)methyl]-4-(morpholin-4-ylmethyl)piperidine-1-carboxamide
CID 20907522
4-[4-[2-(1,3-dioxolan-2-ylmethyl)cyclopropyl]phenyl]morpholine
CID 138973080
1-[[2-(3-bromophenyl)cyclopropyl]methyl]pyrrolidine
CID 90016806
N-[(2R)-3-[3-[(2R)-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
CID 157391635
ethane;4-[(E)-3-(4-methylphenyl)prop-2-enyl]morpholine
CID 143719420
N-ethyl-4-methyl-2-(1,4-oxazepan-4-ylmethyl)cyclohexan-1-amine
CID 62972825

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane?
The IUPAC name of ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane (CID 142479284) is ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane.
What is the SMILES notation for ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane?
The canonical SMILES for ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane is CC.Cc1ccc(C2CC2CN2CCCOCC2)cc1.
What is the InChIKey of ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane?
The InChIKey is ZEPXSAAQFVOZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO.C2H6/c1-13-3-5-14(6-4-13)16-11-15(16)12-17-7-2-9-18-10-8-17;1-2/h3-6,15-16H,2,7-12H2,1H3;1-2H3.
What are the key properties of ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane?
ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane has a molecular weight of 275.44 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane is sourced from PubChem (CID 142479284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).