1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione

C30H52N4O2 — CID 161337355

IUPAC1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione
SMILESCC(C)CCN1CCN(CC(C)C)CC1.CC(C)CCn1c(=O)c2ccccc2n(CC(C)C)c1=O
InChIInChI=1S/C17H24N2O2.C13H28N2/c1-12(2)9-10-18-16(20)14-7-5-6-8-15(14)19(17(18)21)11-13(3)4;1-12(2)5-6-14-7-9-15(10-8-14)11-13(3)4/h5-8,12-13H,9-11H2,1-4H3;12-13H,5-11H2,1-4H3
InChIKeyVMFDPXDQPMAVQP-UHFFFAOYSA-N
MW500.77 g/mol
LogP5.17
Rot. Bonds10

About 1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione

1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione (PubChem CID 161337355) has the molecular formula C30H52N4O2 and a molecular weight of 500.77 g/mol. Its IUPAC name is 1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione
PubChem CID161337355
Molecular FormulaC30H52N4O2
Molecular Weight500.77 g/mol
Exact Mass500.41
IUPAC Name1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione
SMILESCC(C)CCN1CCN(CC(C)C)CC1.CC(C)CCn1c(=O)c2ccccc2n(CC(C)C)c1=O
InChIInChI=1S/C17H24N2O2.C13H28N2/c1-12(2)9-10-18-16(20)14-7-5-6-8-15(14)19(17(18)21)11-13(3)4;1-12(2)5-6-14-7-9-15(10-8-14)11-13(3)4/h5-8,12-13H,9-11H2,1-4H3;12-13H,5-11H2,1-4H3
InChIKeyVMFDPXDQPMAVQP-UHFFFAOYSA-N
XLogP5.17
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione?
The IUPAC name of 1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione (CID 161337355) is 1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione?
The canonical SMILES for 1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione is CC(C)CCN1CCN(CC(C)C)CC1.CC(C)CCn1c(=O)c2ccccc2n(CC(C)C)c1=O.
What is the InChIKey of 1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione?
The InChIKey is VMFDPXDQPMAVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.C13H28N2/c1-12(2)9-10-18-16(20)14-7-5-6-8-15(14)19(17(18)21)11-13(3)4;1-12(2)5-6-14-7-9-15(10-8-14)11-13(3)4/h5-8,12-13H,9-11H2,1-4H3;12-13H,5-11H2,1-4H3.
What are the key properties of 1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione?
1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione has a molecular weight of 500.77 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione is sourced from PubChem (CID 161337355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).