N-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene

C46H77N3O2 — CID 91033081

IUPACN-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene
SMILESCC1CN(c2cccc(N(C)CCCCC3CCCCC3)c2)CC(C)N1.CCOc1cc(CCCCCCCC2CCCCC2)cc(OCC)c1
InChIInChI=1S/C23H39N3.C23H38O2/c1-19-17-26(18-20(2)24-19)23-14-9-13-22(16-23)25(3)15-8-7-12-21-10-5-4-6-11-21;1-3-24-22-17-21(18-23(19-22)25-4-2)16-10-7-5-6-9-13-20-14-11-8-12-15-20/h9,13-14,16,19-21,24H,4-8,10-12,15,17-18H2,1-3H3;17-20H,3-16H2,1-2H3
InChIKeyWTTQTKQDIMLURP-UHFFFAOYSA-N
MW704.14 g/mol
LogP12.01
Rot. Bonds19

About N-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene

N-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene (PubChem CID 91033081) has the molecular formula C46H77N3O2 and a molecular weight of 704.14 g/mol. Its IUPAC name is N-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene.

Molecular Properties

Compound NameN-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene
PubChem CID91033081
Molecular FormulaC46H77N3O2
Molecular Weight704.14 g/mol
Exact Mass703.60
IUPAC NameN-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene
SMILESCC1CN(c2cccc(N(C)CCCCC3CCCCC3)c2)CC(C)N1.CCOc1cc(CCCCCCCC2CCCCC2)cc(OCC)c1
InChIInChI=1S/C23H39N3.C23H38O2/c1-19-17-26(18-20(2)24-19)23-14-9-13-22(16-23)25(3)15-8-7-12-21-10-5-4-6-11-21;1-3-24-22-17-21(18-23(19-22)25-4-2)16-10-7-5-6-9-13-20-14-11-8-12-15-20/h9,13-14,16,19-21,24H,4-8,10-12,15,17-18H2,1-3H3;17-20H,3-16H2,1-2H3
InChIKeyWTTQTKQDIMLURP-UHFFFAOYSA-N
XLogP12.01
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.14
LogP ≤ 512.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene?
The IUPAC name of N-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene (CID 91033081) is N-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene.
What is the SMILES notation for N-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene?
The canonical SMILES for N-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene is CC1CN(c2cccc(N(C)CCCCC3CCCCC3)c2)CC(C)N1.CCOc1cc(CCCCCCCC2CCCCC2)cc(OCC)c1.
What is the InChIKey of N-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene?
The InChIKey is WTTQTKQDIMLURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3.C23H38O2/c1-19-17-26(18-20(2)24-19)23-14-9-13-22(16-23)25(3)15-8-7-12-21-10-5-4-6-11-21;1-3-24-22-17-21(18-23(19-22)25-4-2)16-10-7-5-6-9-13-20-14-11-8-12-15-20/h9,13-14,16,19-21,24H,4-8,10-12,15,17-18H2,1-3H3;17-20H,3-16H2,1-2H3.
What are the key properties of N-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene?
N-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene has a molecular weight of 704.14 g/mol, XLogP of 12.01, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylbutyl)-3-(3,5-dimethylpiperazin-1-yl)-N-methylaniline;1-(7-cyclohexylheptyl)-3,5-diethoxybenzene is sourced from PubChem (CID 91033081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).