ethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane

C25H47N3O — CID 142555980

IUPACethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane
SMILESCC.CC(C)C.CCOc1ccc(N2CCCN(C3CCN(C)CC3)CC2)cc1
InChIInChI=1S/C19H31N3O.C4H10.C2H6/c1-3-23-19-7-5-17(6-8-19)21-11-4-12-22(16-15-21)18-9-13-20(2)14-10-18;1-4(2)3;1-2/h5-8,18H,3-4,9-16H2,1-2H3;4H,1-3H3;1-2H3
InChIKeyMOEBWJCGISAKFJ-UHFFFAOYSA-N
MW405.67 g/mol
LogP5.38
Rot. Bonds4

About ethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane

ethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane (PubChem CID 142555980) has the molecular formula C25H47N3O and a molecular weight of 405.67 g/mol. Its IUPAC name is ethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane.

Molecular Properties

Compound Nameethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane
PubChem CID142555980
Molecular FormulaC25H47N3O
Molecular Weight405.67 g/mol
Exact Mass405.37
IUPAC Nameethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane
SMILESCC.CC(C)C.CCOc1ccc(N2CCCN(C3CCN(C)CC3)CC2)cc1
InChIInChI=1S/C19H31N3O.C4H10.C2H6/c1-3-23-19-7-5-17(6-8-19)21-11-4-12-22(16-15-21)18-9-13-20(2)14-10-18;1-4(2)3;1-2/h5-8,18H,3-4,9-16H2,1-2H3;4H,1-3H3;1-2H3
InChIKeyMOEBWJCGISAKFJ-UHFFFAOYSA-N
XLogP5.38
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 138551639
1-(4-ethoxyphenyl)piperidin-3-ol
CID 117012789
1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane
CID 138551851
1-(4-ethoxyphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 87024749
4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]butan-2-amine
CID 83982060
methane;4-piperidin-1-yl-1-(4-propan-2-ylphenyl)piperidine;bis(1-(4-propan-2-ylphenyl)piperidine)
CID 165092457
ethane;1-methyl-4-piperidin-1-ylpiperidine;propane
CID 143818996
N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]formamide
CID 169085664
N-[1-(4-ethoxyphenyl)ethyl]-1-methylazepan-4-amine
CID 65070030
1-(4-ethoxyphenyl)-3-methylpyrrolidine
CID 143805515
(3R)-1-(4-ethoxyphenyl)pyrrolidin-3-ol
CID 95732309
1-(4-ethylphenyl)-4-piperidin-1-ylpiperidine
CID 59545859

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane?
The IUPAC name of ethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane (CID 142555980) is ethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane.
What is the SMILES notation for ethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane?
The canonical SMILES for ethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane is CC.CC(C)C.CCOc1ccc(N2CCCN(C3CCN(C)CC3)CC2)cc1.
What is the InChIKey of ethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane?
The InChIKey is MOEBWJCGISAKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O.C4H10.C2H6/c1-3-23-19-7-5-17(6-8-19)21-11-4-12-22(16-15-21)18-9-13-20(2)14-10-18;1-4(2)3;1-2/h5-8,18H,3-4,9-16H2,1-2H3;4H,1-3H3;1-2H3.
What are the key properties of ethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane?
ethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane has a molecular weight of 405.67 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane is sourced from PubChem (CID 142555980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).