4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane

C31H63N3 — CID 143071617

IUPAC4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane
SMILESCCC.CCC(C)(C)CC.CCCCN1CCN(C2=C(CC(C)C)C(C)C(N(C)C)C=C2)CC1
InChIInChI=1S/C21H39N3.C7H16.C3H8/c1-7-8-11-23-12-14-24(15-13-23)21-10-9-20(22(5)6)18(4)19(21)16-17(2)3;1-5-7(3,4)6-2;1-3-2/h9-10,17-18,20H,7-8,11-16H2,1-6H3;5-6H2,1-4H3;3H2,1-2H3
InChIKeyZIEGCSZWSZLREJ-UHFFFAOYSA-N
MW477.87 g/mol
LogP8.09
Rot. Bonds9

About 4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane

4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane (PubChem CID 143071617) has the molecular formula C31H63N3 and a molecular weight of 477.87 g/mol. Its IUPAC name is 4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane.

Molecular Properties

Compound Name4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane
PubChem CID143071617
Molecular FormulaC31H63N3
Molecular Weight477.87 g/mol
Exact Mass477.50
IUPAC Name4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane
SMILESCCC.CCC(C)(C)CC.CCCCN1CCN(C2=C(CC(C)C)C(C)C(N(C)C)C=C2)CC1
InChIInChI=1S/C21H39N3.C7H16.C3H8/c1-7-8-11-23-12-14-24(15-13-23)21-10-9-20(22(5)6)18(4)19(21)16-17(2)3;1-5-7(3,4)6-2;1-3-2/h9-10,17-18,20H,7-8,11-16H2,1-6H3;5-6H2,1-4H3;3H2,1-2H3
InChIKeyZIEGCSZWSZLREJ-UHFFFAOYSA-N
XLogP8.09
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.87
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane?
The IUPAC name of 4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane (CID 143071617) is 4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane.
What is the SMILES notation for 4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane?
The canonical SMILES for 4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane is CCC.CCC(C)(C)CC.CCCCN1CCN(C2=C(CC(C)C)C(C)C(N(C)C)C=C2)CC1.
What is the InChIKey of 4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane?
The InChIKey is ZIEGCSZWSZLREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3.C7H16.C3H8/c1-7-8-11-23-12-14-24(15-13-23)21-10-9-20(22(5)6)18(4)19(21)16-17(2)3;1-5-7(3,4)6-2;1-3-2/h9-10,17-18,20H,7-8,11-16H2,1-6H3;5-6H2,1-4H3;3H2,1-2H3.
What are the key properties of 4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane?
4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane has a molecular weight of 477.87 g/mol, XLogP of 8.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylpiperazin-1-yl)-N,N,6-trimethyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine;3,3-dimethylpentane;propane is sourced from PubChem (CID 143071617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).