ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane

C41H72N8O4 — CID 167595027

IUPACethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane
SMILESC.CC.CCc1cc(N)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.CCc1cc([N+](=O)[O-])c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C19H30N4O3.C19H32N4O.C2H6.CH4/c1-4-15-13-18(23(24)25)19(26-3)14-17(15)22-7-5-16(6-8-22)21-11-9-20(2)10-12-21;1-4-15-13-17(20)19(24-3)14-18(15)23-7-5-16(6-8-23)22-11-9-21(2)10-12-22;1-2;/h13-14,16H,4-12H2,1-3H3;13-14,16H,4-12,20H2,1-3H3;1-2H3;1H4
InChIKeyIYHVAPFDOSKASD-UHFFFAOYSA-N
MW741.08 g/mol
LogP6.10
Rot. Bonds9

About ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane

ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane (PubChem CID 167595027) has the molecular formula C41H72N8O4 and a molecular weight of 741.08 g/mol. Its IUPAC name is ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane.

Molecular Properties

Compound Nameethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane
PubChem CID167595027
Molecular FormulaC41H72N8O4
Molecular Weight741.08 g/mol
Exact Mass740.57
IUPAC Nameethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane
SMILESC.CC.CCc1cc(N)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.CCc1cc([N+](=O)[O-])c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C19H30N4O3.C19H32N4O.C2H6.CH4/c1-4-15-13-18(23(24)25)19(26-3)14-17(15)22-7-5-16(6-8-22)21-11-9-20(2)10-12-21;1-4-15-13-17(20)19(24-3)14-18(15)23-7-5-16(6-8-23)22-11-9-21(2)10-12-22;1-2;/h13-14,16H,4-12H2,1-3H3;13-14,16H,4-12,20H2,1-3H3;1-2H3;1H4
InChIKeyIYHVAPFDOSKASD-UHFFFAOYSA-N
XLogP6.10
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.08
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
CID 163933278
CID 163933278
5-ethyl-2-methoxy-4-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]aniline
CID 177085199
5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol
CID 167581665
1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol
CID 167652742
6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol
CID 174174595
1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine
CID 59452759
1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine
CID 164853481
methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine
CID 167675929
1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine
CID 166710961
4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175428489
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane?
The IUPAC name of ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane (CID 167595027) is ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane.
What is the SMILES notation for ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane?
The canonical SMILES for ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane is C.CC.CCc1cc(N)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.CCc1cc([N+](=O)[O-])c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane?
The InChIKey is IYHVAPFDOSKASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.C19H32N4O.C2H6.CH4/c1-4-15-13-18(23(24)25)19(26-3)14-17(15)22-7-5-16(6-8-22)21-11-9-20(2)10-12-21;1-4-15-13-17(20)19(24-3)14-18(15)23-7-5-16(6-8-23)22-11-9-21(2)10-12-22;1-2;/h13-14,16H,4-12H2,1-3H3;13-14,16H,4-12,20H2,1-3H3;1-2H3;1H4.
What are the key properties of ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane?
ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane has a molecular weight of 741.08 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane is sourced from PubChem (CID 167595027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).